(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C31H35N7O7S — CID 102067155

IUPAC(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@H](CSc1ncccc1[N+](=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C31H35N7O7S/c32-22(16-20-10-12-21(39)13-11-20)31(43)37-15-5-9-25(37)29(42)35-23(17-19-6-2-1-3-7-19)28(41)36-24(27(33)40)18-46-30-26(38(44)45)8-4-14-34-30/h1-4,6-8,10-14,22-25,39H,5,9,15-18,32H2,(H2,33,40)(H,35,42)(H,36,41)/t22-,23-,24-,25-/m0/s1
InChIKeySLIPGFBTOAMNLV-QORCZRPOSA-N
MW649.73 g/mol
LogP1.05
Rot. Bonds14

About (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 102067155) has the molecular formula C31H35N7O7S and a molecular weight of 649.73 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID102067155
Molecular FormulaC31H35N7O7S
Molecular Weight649.73 g/mol
Exact Mass649.23
IUPAC Name(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@H](CSc1ncccc1[N+](=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C31H35N7O7S/c32-22(16-20-10-12-21(39)13-11-20)31(43)37-15-5-9-25(37)29(42)35-23(17-19-6-2-1-3-7-19)28(41)36-24(27(33)40)18-46-30-26(38(44)45)8-4-14-34-30/h1-4,6-8,10-14,22-25,39H,5,9,15-18,32H2,(H2,33,40)(H,35,42)(H,36,41)/t22-,23-,24-,25-/m0/s1
InChIKeySLIPGFBTOAMNLV-QORCZRPOSA-N
XLogP1.05
TPSA223.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.73
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10604723
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-[(2-amino-2-oxo-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 75023387
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 102454182
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 16736704
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 169439762
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10391976
(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 94480252
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71572721
(2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 10395682
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71408952
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18238408
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238503

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 102067155) is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is NC(=O)[C@H](CSc1ncccc1[N+](=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is SLIPGFBTOAMNLV-QORCZRPOSA-N. The full InChI is InChI=1S/C31H35N7O7S/c32-22(16-20-10-12-21(39)13-11-20)31(43)37-15-5-9-25(37)29(42)35-23(17-19-6-2-1-3-7-19)28(41)36-24(27(33)40)18-46-30-26(38(44)45)8-4-14-34-30/h1-4,6-8,10-14,22-25,39H,5,9,15-18,32H2,(H2,33,40)(H,35,42)(H,36,41)/t22-,23-,24-,25-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 649.73 g/mol, XLogP of 1.05, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102067155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).