methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate

C33H35Cl2FN4O8 — CID 155456023

IUPACmethyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(C(O)C[C@H]2[C@@H]([N+](=O)[O-])[C@H](c3cccc(Cl)c3F)[C@H](C(=O)Nc3cc(Cl)ccc3C)N2CC(C)C)cc1C
InChIInChI=1S/C33H35Cl2FN4O8/c1-16(2)15-38-26(14-27(41)22-11-18(4)21(33(43)48-5)13-25(22)39(44)45)30(40(46)47)28(20-7-6-8-23(35)29(20)36)31(38)32(42)37-24-12-19(34)10-9-17(24)3/h6-13,16,26-28,30-31,41H,14-15H2,1-5H3,(H,37,42)/t26-,27?,28-,30+,31+/m0/s1
InChIKeyHFZFGLBOJILCFT-LZFAKXIRSA-N
MW705.57 g/mol
LogP6.64
Rot. Bonds11

About methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate

methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate (PubChem CID 155456023) has the molecular formula C33H35Cl2FN4O8 and a molecular weight of 705.57 g/mol. Its IUPAC name is methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate
PubChem CID155456023
Molecular FormulaC33H35Cl2FN4O8
Molecular Weight705.57 g/mol
Exact Mass704.18
IUPAC Namemethyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(C(O)C[C@H]2[C@@H]([N+](=O)[O-])[C@H](c3cccc(Cl)c3F)[C@H](C(=O)Nc3cc(Cl)ccc3C)N2CC(C)C)cc1C
InChIInChI=1S/C33H35Cl2FN4O8/c1-16(2)15-38-26(14-27(41)22-11-18(4)21(33(43)48-5)13-25(22)39(44)45)30(40(46)47)28(20-7-6-8-23(35)29(20)36)31(38)32(42)37-24-12-19(34)10-9-17(24)3/h6-13,16,26-28,30-31,41H,14-15H2,1-5H3,(H,37,42)/t26-,27?,28-,30+,31+/m0/s1
InChIKeyHFZFGLBOJILCFT-LZFAKXIRSA-N
XLogP6.64
TPSA165.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.57
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate with MolForge

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Related Compounds

methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(cyclopropylmethyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate
CID 155455902
methyl 4-[2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclobutylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-nitrobenzoate
CID 129264063
methyl 4-[2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-2-methyl-5-nitrobenzoate
CID 129264086
methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-2-methyl-5-nitrobenzoate
CID 157128669
(2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide
CID 167005854
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148870
methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate
CID 162109582
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7709544
methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9377192
methane;methyl 4-[2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-nitrobenzoate
CID 157287980
5-amino-N-(5-chloro-2-methylphenyl)-2-nitrobenzamide
CID 62152485
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate?
The IUPAC name of methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate (CID 155456023) is methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate?
The canonical SMILES for methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(C(O)C[C@H]2[C@@H]([N+](=O)[O-])[C@H](c3cccc(Cl)c3F)[C@H](C(=O)Nc3cc(Cl)ccc3C)N2CC(C)C)cc1C.
What is the InChIKey of methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate?
The InChIKey is HFZFGLBOJILCFT-LZFAKXIRSA-N. The full InChI is InChI=1S/C33H35Cl2FN4O8/c1-16(2)15-38-26(14-27(41)22-11-18(4)21(33(43)48-5)13-25(22)39(44)45)30(40(46)47)28(20-7-6-8-23(35)29(20)36)31(38)32(42)37-24-12-19(34)10-9-17(24)3/h6-13,16,26-28,30-31,41H,14-15H2,1-5H3,(H,37,42)/t26-,27?,28-,30+,31+/m0/s1.
What are the key properties of methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate?
methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate has a molecular weight of 705.57 g/mol, XLogP of 6.64, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2S,3S,4R,5R)-4-(3-chloro-2-fluorophenyl)-5-[(5-chloro-2-methylphenyl)carbamoyl]-1-(2-methylpropyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate is sourced from PubChem (CID 155456023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).