(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

C25H30N4O12S — CID 10675232

IUPAC(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H]([C@H](O)CCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C25H30N4O12S/c1-42(37,38)41-21-13-22(27(14-21)25(32)40-16-18-6-10-20(11-7-18)29(35)36)23(30)3-2-12-26-24(31)39-15-17-4-8-19(9-5-17)28(33)34/h4-11,21-23,30H,2-3,12-16H2,1H3,(H,26,31)/t21-,22+,23-/m1/s1
InChIKeyUVTWJPIZNXQBHS-XPWALMASSA-N
MW610.60 g/mol
LogP2.63
Rot. Bonds13

About (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 10675232) has the molecular formula C25H30N4O12S and a molecular weight of 610.60 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID10675232
Molecular FormulaC25H30N4O12S
Molecular Weight610.60 g/mol
Exact Mass610.16
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H]([C@H](O)CCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C25H30N4O12S/c1-42(37,38)41-21-13-22(27(14-21)25(32)40-16-18-6-10-20(11-7-18)29(35)36)23(30)3-2-12-26-24(31)39-15-17-4-8-19(9-5-17)28(33)34/h4-11,21-23,30H,2-3,12-16H2,1H3,(H,26,31)/t21-,22+,23-/m1/s1
InChIKeyUVTWJPIZNXQBHS-XPWALMASSA-N
XLogP2.63
TPSA217.75 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 139608447
(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18638793
(4-nitrophenyl)methyl 2-[acetyloxy-[4-[4-(methylsulfonyloxymethyl)phenyl]phenyl]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 19708750
(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-3-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]sulfanylpropyl]-4-methylsulfonyloxypiperidine-1-carboxylate
CID 139659177
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10674439
(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18641549
2-O-ethoxycarbonyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 25054909
(4-nitrophenyl)methyl (2S,4R)-2-[(1R,2R)-2-(dimethylcarbamoyl)cyclopropyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57235017
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10768778
(4-nitrophenyl)methyl (2S,4R)-2-[[2-(cyanoamino)ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57114237
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 10675232) is (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is CS(=O)(=O)O[C@@H]1C[C@@H]([C@H](O)CCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is UVTWJPIZNXQBHS-XPWALMASSA-N. The full InChI is InChI=1S/C25H30N4O12S/c1-42(37,38)41-21-13-22(27(14-21)25(32)40-16-18-6-10-20(11-7-18)29(35)36)23(30)3-2-12-26-24(31)39-15-17-4-8-19(9-5-17)28(33)34/h4-11,21-23,30H,2-3,12-16H2,1H3,(H,26,31)/t21-,22+,23-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 610.60 g/mol, XLogP of 2.63, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10675232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).