(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid

C26H38N4O10S2 — CID 54578189

IUPAC(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O)OCCSSCCO[N+](=O)[O-]
InChIInChI=1S/C26H38N4O10S2/c31-23(29-14-6-10-22(29)25(34)35)20(28-21(24(32)33)12-11-19-7-2-1-3-8-19)9-4-5-13-27-26(36)39-15-17-41-42-18-16-40-30(37)38/h1-3,7-8,20-22,28H,4-6,9-18H2,(H,27,36)(H,32,33)(H,34,35)/t20-,21-,22-/m0/s1
InChIKeyJRHIIYIFGIFVIK-FKBYEOEOSA-N
MW630.74 g/mol
LogP2.59
Rot. Bonds21

About (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54578189) has the molecular formula C26H38N4O10S2 and a molecular weight of 630.74 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54578189
Molecular FormulaC26H38N4O10S2
Molecular Weight630.74 g/mol
Exact Mass630.20
IUPAC Name(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O)OCCSSCCO[N+](=O)[O-]
InChIInChI=1S/C26H38N4O10S2/c31-23(29-14-6-10-22(29)25(34)35)20(28-21(24(32)33)12-11-19-7-2-1-3-8-19)9-4-5-13-27-26(36)39-15-17-41-42-18-16-40-30(37)38/h1-3,7-8,20-22,28H,4-6,9-18H2,(H,27,36)(H,32,33)(H,34,35)/t20-,21-,22-/m0/s1
InChIKeyJRHIIYIFGIFVIK-FKBYEOEOSA-N
XLogP2.59
TPSA197.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 58862195
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2S)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 131667858
(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid
CID 71028505
CID 91986718
CID 91986718
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 14309035
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid;molecular nitrogen
CID 131721991
(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822724
(2R)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]-6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 71749825
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70536531

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 54578189) is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid is O=C(NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O)OCCSSCCO[N+](=O)[O-].
What is the InChIKey of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JRHIIYIFGIFVIK-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H38N4O10S2/c31-23(29-14-6-10-22(29)25(34)35)20(28-21(24(32)33)12-11-19-7-2-1-3-8-19)9-4-5-13-27-26(36)39-15-17-41-42-18-16-40-30(37)38/h1-3,7-8,20-22,28H,4-6,9-18H2,(H,27,36)(H,32,33)(H,34,35)/t20-,21-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 630.74 g/mol, XLogP of 2.59, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54578189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).