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BIM 23052

CAT: 0926-IFA07382-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-IFA07382-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
133073-82-2
Smiles
CC (C (C (=O) N) NC (=O) C (CC1=CC=CC=C1) NC (=O) C (C (C) O) NC (=O) C (CCCCN) NC (=O) C (CC2=CNC3=CC=CC=C32) NC (=O) C (CC4=CC=CC=C4) NC (=O) C (CC5=CC=CC=C5) NC (=O) C (CC6=CC=CC=C6) N) O
Molecular Formula
C61H75N11O10
Molecular Weight
1,122.3 g/mol
Controlled
No

Chemical Information

(2S)-6-amino-N-[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CAS Number133073-82-2
PubChem CID9963480
IUPAC Name(2S)-6-amino-N-[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
Molecular FormulaC61H75N11O10
Molecular Weight1122.3
XLogP2.7
Topological Polar Surface Area355
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count12
Rotatable Bond Count31
Heavy Atom Count82
Formal Charge0
Complexity2050
SMILES
C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@@H](CC6=CC=CC=C6)N)O
InChI
InChI=1S/C61H75N11O10/c1-37(73)52(54(64)75)71-60(81)50(34-42-25-13-6-14-26-42)70-61(82)53(38(2)74)72-56(77)47(29-17-18-30-62)66-59(80)51(35-43-36-65-46-28-16-15-27-44(43)46)69-58(79)49(33-41-23-11-5-12-24-41)68-57(78)48(32-40-21-9-4-10-22-40)67-55(76)45(63)31-39-19-7-3-8-20-39/h3-16,19-28,36-38,45,47-53,65,73-74H,17-18,29-35,62-63H2,1-2H3,(H2,64,75)(H,66,80)(H,67,76)(H,68,78)(H,69,79)(H,70,82)(H,71,81)(H,72,77)/t37-,38-,45-,47+,48+,49+,50+,51-,52+,53+/m1/s1
InChIKey
HMTCBXPQKWFOMG-QWXJMLLVSA-N
Chemical Structure
2D Structure
2D structure of (2S)-6-amino-N-[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CAS: 133073-82-2
CID: 9963480
Formula: C61H75N11O10
MW: 1122.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1122.3
XLogP32.7
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count12
Rotatable Bond Count31
Exact Mass1121.56983763
Monoisotopic Mass1121.56983763
Topological Polar Surface Area355 Ų
Heavy Atom Count82
Formal Charge0
Complexity2050
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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