4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid

C29H30Cl2FN3O5S — CID 163663890

About 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid

4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid (PubChem CID 163663890) has the molecular formula C29H30Cl2FN3O5S and a molecular weight of 622.55 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
• PubChem CID: 163663890
• Molecular Formula: C29H30Cl2FN3O5S
• Molecular Weight: 622.55 g/mol
• Exact Mass: 621.13
• IUPAC Name: 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@H](C(=O)Nc2csc(Cl)c2)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C29H30Cl2FN3O5S/c1-29(2,3)12-19-23(26(36)33-15-11-21(31)41-13-15)22(16-6-5-7-17(30)24(16)32)25(34-19)27(37)35-18-9-8-14(28(38)39)10-20(18)40-4/h5-11,13,19,22-23,25,34H,12H2,1-4H3,(H,33,36)(H,35,37)(H,38,39)/t19-,22+,23+,25+/m0/s1
• InChIKey: IWSDALIHKNKNLD-JWMZNBFRSA-N
• XLogP: 6.65
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.55
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid (CID 163663890) is 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@H](C(=O)Nc2csc(Cl)c2)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

The InChIKey is IWSDALIHKNKNLD-JWMZNBFRSA-N. The full InChI is InChI=1S/C29H30Cl2FN3O5S/c1-29(2,3)12-19-23(26(36)33-15-11-21(31)41-13-15)22(16-6-5-7-17(30)24(16)32)25(34-19)27(37)35-18-9-8-14(28(38)39)10-20(18)40-4/h5-11,13,19,22-23,25,34H,12H2,1-4H3,(H,33,36)(H,35,37)(H,38,39)/t19-,22+,23+,25+/m0/s1.

What are the key properties of 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 622.55 g/mol, XLogP of 6.65, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 163663890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).