4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid

C29H27ClN2O7S — CID 23790096

IUPAC4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C2C(C(=O)c3ccc(Cl)s3)C(c3cccc([N+](=O)[O-])c3)N(C(=O)C3CCC3)C2(C)C(=O)O)c1
InChIInChI=1S/C29H27ClN2O7S/c1-29(28(35)36)24(17-8-5-11-20(15-17)39-2)23(26(33)21-12-13-22(30)40-21)25(31(29)27(34)16-6-3-7-16)18-9-4-10-19(14-18)32(37)38/h4-5,8-16,23-25H,3,6-7H2,1-2H3,(H,35,36)
InChIKeySEIRCBVRSWXKEQ-UHFFFAOYSA-N
MW583.06 g/mol
LogP6.13
Rot. Bonds8

About 4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid

4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 23790096) has the molecular formula C29H27ClN2O7S and a molecular weight of 583.06 g/mol. Its IUPAC name is 4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
PubChem CID23790096
Molecular FormulaC29H27ClN2O7S
Molecular Weight583.06 g/mol
Exact Mass582.12
IUPAC Name4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C2C(C(=O)c3ccc(Cl)s3)C(c3cccc([N+](=O)[O-])c3)N(C(=O)C3CCC3)C2(C)C(=O)O)c1
InChIInChI=1S/C29H27ClN2O7S/c1-29(28(35)36)24(17-8-5-11-20(15-17)39-2)23(26(33)21-12-13-22(30)40-21)25(31(29)27(34)16-6-3-7-16)18-9-4-10-19(14-18)32(37)38/h4-5,8-16,23-25H,3,6-7H2,1-2H3,(H,35,36)
InChIKeySEIRCBVRSWXKEQ-UHFFFAOYSA-N
XLogP6.13
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.06
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid (CID 23790096) is 4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid is COc1cccc(C2C(C(=O)c3ccc(Cl)s3)C(c3cccc([N+](=O)[O-])c3)N(C(=O)C3CCC3)C2(C)C(=O)O)c1.
What is the InChIKey of 4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SEIRCBVRSWXKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O7S/c1-29(28(35)36)24(17-8-5-11-20(15-17)39-2)23(26(33)21-12-13-22(30)40-21)25(31(29)27(34)16-6-3-7-16)18-9-4-10-19(14-18)32(37)38/h4-5,8-16,23-25H,3,6-7H2,1-2H3,(H,35,36).
What are the key properties of 4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid?
4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 583.06 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophene-2-carbonyl)-1-(cyclobutanecarbonyl)-3-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23790096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).