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(D) -PPA 1

CAT: 0926-VPC81353-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-VPC81353-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1620813-53-7
Smiles
CC (C (C (=O) NC (CC (=O) O) C (=O) NC (CCCNC (=N) N) C (=O) NC (CCC (=O) N) C (=O) NC (CC1=CC=C (C=C1) O) C (=O) NC (CC2=CNC=N2) C (=O) NC (CC3=CC=CC=C3) C (=O) O) NC (=O) C4CCCN4C (=O) C (CCCCN) NC (=O) C (CO) NC (=O) C (CC5=CC=C (C=C5) O) NC (=O) C (CC (=O) N) N) O
Molecular Formula
C70H98N20O21
Molecular Weight
1,555.6 g/mol
Controlled
No

Chemical Information

(3R)-4-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-[[(2R,3S)-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CAS Number1620813-53-7
PubChem CID134160249
IUPAC Name(3R)-4-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-[[(2R,3S)-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
Molecular FormulaC70H98N20O21
Molecular Weight1555.6
XLogP-10.2
Topological Polar Surface Area696
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count25
Rotatable Bond Count48
Heavy Atom Count111
Formal Charge0
Complexity3170
SMILES
C[C@@H]([C@H](C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CC2=CNC=N2)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H]4CCCN4C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC5=CC=C(C=C5)O)NC(=O)[C@@H](CC(=O)N)N)O
InChI
InChI=1S/C70H98N20O21/c1-36(92)57(89-66(107)53-13-8-26-90(53)68(109)46(11-5-6-24-71)82-65(106)52(34-91)88-62(103)47(27-38-14-18-41(93)19-15-38)83-58(99)43(72)31-55(74)96)67(108)86-50(32-56(97)98)64(105)80-44(12-7-25-78-70(75)76)59(100)81-45(22-23-54(73)95)60(101)84-48(28-39-16-20-42(94)21-17-39)61(102)85-49(30-40-33-77-35-79-40)63(104)87-51(69(110)111)29-37-9-3-2-4-10-37/h2-4,9-10,14-21,33,35-36,43-53,57,91-94H,5-8,11-13,22-32,34,71-72H2,1H3,(H2,73,95)(H2,74,96)(H,77,79)(H,80,105)(H,81,100)(H,82,106)(H,83,99)(H,84,101)(H,85,102)(H,86,108)(H,87,104)(H,88,103)(H,89,107)(H,97,98)(H,110,111)(H4,75,76,78)/t36-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,57+/m0/s1
InChIKey
ZEZZLZKHZPMELC-SDQLLZIZSA-N
Chemical Structure
2D Structure
2D structure of (3R)-4-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-[[(2R,3S)-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CAS: 1620813-53-7
CID: 134160249
Formula: C70H98N20O21
MW: 1555.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1555.6
XLogP3-10.2
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count25
Rotatable Bond Count48
Exact Mass1554.72154022
Monoisotopic Mass1554.72154022
Topological Polar Surface Area696 Ų
Heavy Atom Count111
Formal Charge0
Complexity3170
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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