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(2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide

HCID 9851753
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Basic information

CAS
183556-68-5
Standard SMILES
CNCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2)C(C)(C)C
InChIKey
AVXHABVCWLLTKV-VYKTZEHYSA-N
Molecular formula
C30H44N4O7S
Average molar mass
604.8 g/mol
Monoisotopic mass
604.29307093

Names & identifiers

Preferred name
(2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide
IUPAC
(2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide

Names & synonyms

183556-68-5(2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamideSCHEMBL14189497DTXSID10431765N-Methylglycyl-N-{(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)-2H-1,3-benzodioxole-5-sulfonamido]-1-phenylbutan-2-yl}-3-methyl-L-valinamide

Database identifiers

CAS
183556-68-5
PubChem CID
9851753
DTXSID
DTXSID10431765

Properties

Computed structural properties

XLogP
3.6
Topological polar surface area
155 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
9
Rotatable bonds
15
Heavy atoms
42
Formal charge
0
Complexity
975

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