(2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid

C32H35ClN2O5S — CID 67762826

About (2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 67762826) has the molecular formula C32H35ClN2O5S and a molecular weight of 595.16 g/mol. Its IUPAC name is (2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 67762826
• Molecular Formula: C32H35ClN2O5S
• Molecular Weight: 595.16 g/mol
• Exact Mass: 594.20
• IUPAC Name: (2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc([C@@H]2S[C@@H](CC(=O)N3CCC[C@@H]3C(=O)O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c2ccccc12
• InChI: InChI=1S/C32H35ClN2O5S/c1-32(2,3)18-35-24-13-11-19(33)16-23(24)29(22-12-14-26(40-4)21-9-6-5-8-20(21)22)41-27(30(35)37)17-28(36)34-15-7-10-25(34)31(38)39/h5-6,8-9,11-14,16,25,27,29H,7,10,15,17-18H2,1-4H3,(H,38,39)/t25-,27+,29+/m1/s1
• InChIKey: UTYVYXVDUOHHRM-WBJKNQCFSA-N
• XLogP: 6.55
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.16
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 67762826) is (2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid is COc1ccc([C@@H]2S[C@@H](CC(=O)N3CCC[C@@H]3C(=O)O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c2ccccc12.

What is the InChIKey of (2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UTYVYXVDUOHHRM-WBJKNQCFSA-N. The full InChI is InChI=1S/C32H35ClN2O5S/c1-32(2,3)18-35-24-13-11-19(33)16-23(24)29(22-12-14-26(40-4)21-9-6-5-8-20(21)22)41-27(30(35)37)17-28(36)34-15-7-10-25(34)31(38)39/h5-6,8-9,11-14,16,25,27,29H,7,10,15,17-18H2,1-4H3,(H,38,39)/t25-,27+,29+/m1/s1.

What are the key properties of (2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 595.16 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67762826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).