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R 892

CAT: 0926-EJA03005-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-EJA03005-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
229030-05-1
Smiles
CCC (C) C (C (=O) O) NC (=O) C (CC1=CC2=CC=CC=C2C=C1) NC (=O) C (CO) NC (=O) C (C) (CC3=CC=CC=C3) NC (=O) CNC (=O) C4CCCN4C (=O) C5CCCN5C (=O) C (CCCN=C (N) N) NC (=O) C (CCCCN) NC (=O) C
Molecular Formula
C58H83N13O12
Molecular Weight
1,154.4 g/mol
Controlled
No

Chemical Information

CID 10374059
CAS Number229030-05-1
PubChem CID10374059
IUPAC Name(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-2-methyl-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoic acid
Molecular FormulaC58H83N13O12
Molecular Weight1154.4
XLogP-1.1
Topological Polar Surface Area392
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count14
Rotatable Bond Count31
Heavy Atom Count83
Formal Charge0
Complexity2260
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CO)NC(=O)[C@](C)(CC3=CC=CC=C3)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)C
InChI
InChI=1S/C58H83N13O12/c1-5-35(2)48(55(81)82)68-50(76)43(31-38-24-25-39-18-9-10-19-40(39)30-38)66-51(77)44(34-72)67-56(83)58(4,32-37-16-7-6-8-17-37)69-47(74)33-63-52(78)45-22-14-28-70(45)54(80)46-23-15-29-71(46)53(79)42(21-13-27-62-57(60)61)65-49(75)41(64-36(3)73)20-11-12-26-59/h6-10,16-19,24-25,30,35,41-46,48,72H,5,11-15,20-23,26-29,31-34,59H2,1-4H3,(H,63,78)(H,64,73)(H,65,75)(H,66,77)(H,67,83)(H,68,76)(H,69,74)(H,81,82)(H4,60,61,62)/t35-,41-,42-,43+,44-,45-,46-,48-,58-/m0/s1
InChIKey
STDZHNYUPODPLD-DDLDLQAOSA-N
Chemical Structure
2D Structure
2D structure of CID 10374059
CAS: 229030-05-1
CID: 10374059
Formula: C58H83N13O12
MW: 1154.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1154.4
XLogP3-1.1
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count14
Rotatable Bond Count31
Exact Mass1153.62841513
Monoisotopic Mass1153.62841513
Topological Polar Surface Area392 Ų
Heavy Atom Count83
Formal Charge0
Complexity2260
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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