(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide

C29H32N4O5S — CID 91930899

IUPAC(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@H](CSCC(N=O)c1ccccc1)C(=O)NO
InChIInChI=1S/C29H32N4O5S/c30-27(34)25(17-21-12-6-2-7-13-21)31-28(35)23(16-20-10-4-1-5-11-20)24(29(36)33-38)18-39-19-26(32-37)22-14-8-3-9-15-22/h1-15,23-26,38H,16-19H2,(H2,30,34)(H,31,35)(H,33,36)/t23-,24+,25+,26?/m1/s1
InChIKeyXKLHIUFAZLMKCL-VHNWMKGBSA-N
MW548.67 g/mol
LogP3.42
Rot. Bonds15

About (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide

(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide (PubChem CID 91930899) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide
PubChem CID91930899
Molecular FormulaC29H32N4O5S
Molecular Weight548.67 g/mol
Exact Mass548.21
IUPAC Name(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@H](CSCC(N=O)c1ccccc1)C(=O)NO
InChIInChI=1S/C29H32N4O5S/c30-27(34)25(17-21-12-6-2-7-13-21)31-28(35)23(16-20-10-4-1-5-11-20)24(29(36)33-38)18-39-19-26(32-37)22-14-8-3-9-15-22/h1-15,23-26,38H,16-19H2,(H2,30,34)(H,31,35)(H,33,36)/t23-,24+,25+,26?/m1/s1
InChIKeyXKLHIUFAZLMKCL-VHNWMKGBSA-N
XLogP3.42
TPSA150.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide
CID 91930897
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide
CID 123949809
(3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid
CID 67911828
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
(2S)-2-[[(2R)-2-(methylamino)-3-phosphanylpropanoyl]amino]-3-phenylpropanamide
CID 118910669
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890
2-[[2-(methylamino)-3-phenylpropanoyl]amino]butanamide
CID 174410015
2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid
CID 150044333
2-acetamido-3-phenylpropanamide;ethane
CID 144643683

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide?
The IUPAC name of (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide (CID 91930899) is (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide?
The canonical SMILES for (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@H](CSCC(N=O)c1ccccc1)C(=O)NO.
What is the InChIKey of (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide?
The InChIKey is XKLHIUFAZLMKCL-VHNWMKGBSA-N. The full InChI is InChI=1S/C29H32N4O5S/c30-27(34)25(17-21-12-6-2-7-13-21)31-28(35)23(16-20-10-4-1-5-11-20)24(29(36)33-38)18-39-19-26(32-37)22-14-8-3-9-15-22/h1-15,23-26,38H,16-19H2,(H2,30,34)(H,31,35)(H,33,36)/t23-,24+,25+,26?/m1/s1.
What are the key properties of (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide?
(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide has a molecular weight of 548.67 g/mol, XLogP of 3.42, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-benzyl-N'-hydroxy-3-[(2-nitroso-2-phenylethyl)sulfanylmethyl]butanediamide is sourced from PubChem (CID 91930899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).