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

C33H33Cl2FN4O8 — CID 155455902

IUPACmethyl 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
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)N2CC2CC2)cc1C
InChIInChI=1S/C33H33Cl2FN4O8/c1-16-7-10-19(34)12-24(16)37-32(42)31-28(20-5-4-6-23(35)29(20)36)30(40(46)47)26(38(31)15-18-8-9-18)14-27(41)22-11-17(2)21(33(43)48-3)13-25(22)39(44)45/h4-7,10-13,18,26-28,30-31,41H,8-9,14-15H2,1-3H3,(H,37,42)/t26-,27?,28-,30+,31+/m0/s1
InChIKeyFWIYLMSNOFXUOY-LZFAKXIRSA-N
MW703.55 g/mol
LogP6.40
Rot. Bonds11

About 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

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 (PubChem CID 155455902) has the molecular formula C33H33Cl2FN4O8 and a molecular weight of 703.55 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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate
PubChem CID155455902
Molecular FormulaC33H33Cl2FN4O8
Molecular Weight703.55 g/mol
Exact Mass702.17
IUPAC Namemethyl 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
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)N2CC2CC2)cc1C
InChIInChI=1S/C33H33Cl2FN4O8/c1-16-7-10-19(34)12-24(16)37-32(42)31-28(20-5-4-6-23(35)29(20)36)30(40(46)47)26(38(31)15-18-8-9-18)14-27(41)22-11-17(2)21(33(43)48-3)13-25(22)39(44)45/h4-7,10-13,18,26-28,30-31,41H,8-9,14-15H2,1-3H3,(H,37,42)/t26-,27?,28-,30+,31+/m0/s1
InChIKeyFWIYLMSNOFXUOY-LZFAKXIRSA-N
XLogP6.40
TPSA165.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.55
LogP ≤ 56.40
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-(cyclopropylmethyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate with MolForge

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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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate (CID 155455902) is 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.
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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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)N2CC2CC2)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-(cyclopropylmethyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate?
The InChIKey is FWIYLMSNOFXUOY-LZFAKXIRSA-N. The full InChI is InChI=1S/C33H33Cl2FN4O8/c1-16-7-10-19(34)12-24(16)37-32(42)31-28(20-5-4-6-23(35)29(20)36)30(40(46)47)26(38(31)15-18-8-9-18)14-27(41)22-11-17(2)21(33(43)48-3)13-25(22)39(44)45/h4-7,10-13,18,26-28,30-31,41H,8-9,14-15H2,1-3H3,(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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate has a molecular weight of 703.55 g/mol, XLogP of 6.40, 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-(cyclopropylmethyl)-3-nitropyrrolidin-2-yl]-1-hydroxyethyl]-2-methyl-5-nitrobenzoate is sourced from PubChem (CID 155455902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).