(4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate

C30H42N4O10SSi — CID 173404083

IUPAC(4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)[C@H]1CN(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@](CSCC(O)CNC(=O)OCc2ccc([N+](=O)[O-])cc2)(O[SiH3])C1(C)C
InChIInChI=1S/C30H42N4O10SSi/c1-28(2,3)25-15-32(27(37)43-17-21-8-12-23(13-9-21)34(40)41)30(44-46,29(25,4)5)19-45-18-24(35)14-31-26(36)42-16-20-6-10-22(11-7-20)33(38)39/h6-13,24-25,35H,14-19H2,1-5,46H3,(H,31,36)/t24?,25-,30+/m1/s1
InChIKeyZLEHCZXBYWPXBE-RJMZRKIXSA-N
MW678.84 g/mol
LogP4.16
Rot. Bonds13

About (4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate (PubChem CID 173404083) has the molecular formula C30H42N4O10SSi and a molecular weight of 678.84 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate
PubChem CID173404083
Molecular FormulaC30H42N4O10SSi
Molecular Weight678.84 g/mol
Exact Mass678.24
IUPAC Name(4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)[C@H]1CN(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@](CSCC(O)CNC(=O)OCc2ccc([N+](=O)[O-])cc2)(O[SiH3])C1(C)C
InChIInChI=1S/C30H42N4O10SSi/c1-28(2,3)25-15-32(27(37)43-17-21-8-12-23(13-9-21)34(40)41)30(44-46,29(25,4)5)19-45-18-24(35)14-31-26(36)42-16-20-6-10-22(11-7-20)33(38)39/h6-13,24-25,35H,14-19H2,1-5,46H3,(H,31,36)/t24?,25-,30+/m1/s1
InChIKeyZLEHCZXBYWPXBE-RJMZRKIXSA-N
XLogP4.16
TPSA183.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-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 N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10674439
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S,4R)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 152761810
(4-nitrophenyl)methyl (2S,4S)-2-[[(2R)-2-hydroxybutyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 15283425
(4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate
CID 22864772
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]pyrrolidine-1-carboxylate
CID 11800078
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
CID 57362522
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10768778
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate (CID 173404083) is (4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate is CC(C)(C)[C@H]1CN(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@](CSCC(O)CNC(=O)OCc2ccc([N+](=O)[O-])cc2)(O[SiH3])C1(C)C.
What is the InChIKey of (4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate?
The InChIKey is ZLEHCZXBYWPXBE-RJMZRKIXSA-N. The full InChI is InChI=1S/C30H42N4O10SSi/c1-28(2,3)25-15-32(27(37)43-17-21-8-12-23(13-9-21)34(40)41)30(44-46,29(25,4)5)19-45-18-24(35)14-31-26(36)42-16-20-6-10-22(11-7-20)33(38)39/h6-13,24-25,35H,14-19H2,1-5,46H3,(H,31,36)/t24?,25-,30+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate has a molecular weight of 678.84 g/mol, XLogP of 4.16, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,4R)-4-tert-butyl-2-[[2-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]sulfanylmethyl]-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 173404083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).