(4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C37H40N6O12S — CID 139627179

IUPAC(4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESO=C(NCCC[C@H](O)C(=O)N1CCN(C(=O)[C@@H]2C[C@H](SC(=O)c3ccccc3)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C37H40N6O12S/c44-32(7-4-16-38-36(48)54-23-25-8-12-28(13-9-25)42(50)51)34(46)40-19-17-39(18-20-40)33(45)31-21-30(56-35(47)27-5-2-1-3-6-27)22-41(31)37(49)55-24-26-10-14-29(15-11-26)43(52)53/h1-3,5-6,8-15,30-32,44H,4,7,16-24H2,(H,38,48)/t30-,31-,32-/m0/s1
InChIKeyHSLBPKBHULDBRK-CPCREDONSA-N
MW792.82 g/mol
LogP3.89
Rot. Bonds14

About (4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 139627179) has the molecular formula C37H40N6O12S and a molecular weight of 792.82 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID139627179
Molecular FormulaC37H40N6O12S
Molecular Weight792.82 g/mol
Exact Mass792.24
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESO=C(NCCC[C@H](O)C(=O)N1CCN(C(=O)[C@@H]2C[C@H](SC(=O)c3ccccc3)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C37H40N6O12S/c44-32(7-4-16-38-36(48)54-23-25-8-12-28(13-9-25)42(50)51)34(46)40-19-17-39(18-20-40)33(45)31-21-30(56-35(47)27-5-2-1-3-6-27)22-41(31)37(49)55-24-26-10-14-29(15-11-26)43(52)53/h1-3,5-6,8-15,30-32,44H,4,7,16-24H2,(H,38,48)/t30-,31-,32-/m0/s1
InChIKeyHSLBPKBHULDBRK-CPCREDONSA-N
XLogP3.89
TPSA232.07 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.82
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709267
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142640268
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 101038046
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate
CID 139665065
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10674439
(4R,5S,6S)-3-[(3S,5S)-5-(3,4-dimethylpiperazine-1-carbonyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22851501
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[2-[(4-nitrophenyl)methoxycarbonylamino]ethoxymethyl]pyrrolidine-1-carboxylate
CID 57041719
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57277448
bis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate
CID 131720424
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]pyrrolidine-1-carboxylate
CID 11800078
(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 10675232

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 139627179) is (4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is O=C(NCCC[C@H](O)C(=O)N1CCN(C(=O)[C@@H]2C[C@H](SC(=O)c3ccccc3)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is HSLBPKBHULDBRK-CPCREDONSA-N. The full InChI is InChI=1S/C37H40N6O12S/c44-32(7-4-16-38-36(48)54-23-25-8-12-28(13-9-25)42(50)51)34(46)40-19-17-39(18-20-40)33(45)31-21-30(56-35(47)27-5-2-1-3-6-27)22-41(31)37(49)55-24-26-10-14-29(15-11-26)43(52)53/h1-3,5-6,8-15,30-32,44H,4,7,16-24H2,(H,38,48)/t30-,31-,32-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 792.82 g/mol, XLogP of 3.89, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139627179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).