(2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid

C27H31ClN2O4S — CID 143691567

About (2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid

(2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid (PubChem CID 143691567) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is (2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid
• PubChem CID: 143691567
• Molecular Formula: C27H31ClN2O4S
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.17
• IUPAC Name: (2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid
• SMILES: CCc1cc(C(=O)c2ccc(Cl)cc2)c(NC(=O)CN2[C@@H](C(=O)O)CC[C@@H]2C2(C)CC=CCC2)s1
• InChI: InChI=1S/C27H31ClN2O4S/c1-3-19-15-20(24(32)17-7-9-18(28)10-8-17)25(35-19)29-23(31)16-30-21(26(33)34)11-12-22(30)27(2)13-5-4-6-14-27/h4-5,7-10,15,21-22H,3,6,11-14,16H2,1-2H3,(H,29,31)(H,33,34)/t21-,22-,27?/m1/s1
• InChIKey: ARNOPXDRNYPBGQ-XBRHSWDSSA-N
• XLogP: 5.80
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid (CID 143691567) is (2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid is CCc1cc(C(=O)c2ccc(Cl)cc2)c(NC(=O)CN2[C@@H](C(=O)O)CC[C@@H]2C2(C)CC=CCC2)s1.

What is the InChIKey of (2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid?

The InChIKey is ARNOPXDRNYPBGQ-XBRHSWDSSA-N. The full InChI is InChI=1S/C27H31ClN2O4S/c1-3-19-15-20(24(32)17-7-9-18(28)10-8-17)25(35-19)29-23(31)16-30-21(26(33)34)11-12-22(30)27(2)13-5-4-6-14-27/h4-5,7-10,15,21-22H,3,6,11-14,16H2,1-2H3,(H,29,31)(H,33,34)/t21-,22-,27?/m1/s1.

What are the key properties of (2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid?

(2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 515.08 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-1-[2-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]-5-(1-methylcyclohex-3-en-1-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 143691567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).