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

C33H37ClN2O5S — CID 67762453

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

1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid (PubChem CID 67762453) has the molecular formula C33H37ClN2O5S and a molecular weight of 609.19 g/mol. Its IUPAC name is 1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid
• PubChem CID: 67762453
• Molecular Formula: C33H37ClN2O5S
• Molecular Weight: 609.19 g/mol
• Exact Mass: 608.21
• IUPAC Name: 1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc([C@@H]2S[C@@H](CC(=O)N3CCC(C(=O)O)CC3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c2ccccc12
• InChI: InChI=1S/C33H37ClN2O5S/c1-33(2,3)19-36-26-11-9-21(34)17-25(26)30(24-10-12-27(41-4)23-8-6-5-7-22(23)24)42-28(31(36)38)18-29(37)35-15-13-20(14-16-35)32(39)40/h5-12,17,20,28,30H,13-16,18-19H2,1-4H3,(H,39,40)/t28-,30-/m0/s1
• InChIKey: MPQSCFXNEVGAMQ-JDXGNMNLSA-N
• XLogP: 6.80
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.19
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid (CID 67762453) is 1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid is COc1ccc([C@@H]2S[C@@H](CC(=O)N3CCC(C(=O)O)CC3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c2ccccc12.

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

The InChIKey is MPQSCFXNEVGAMQ-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H37ClN2O5S/c1-33(2,3)19-36-26-11-9-21(34)17-25(26)30(24-10-12-27(41-4)23-8-6-5-7-22(23)24)42-28(31(36)38)18-29(37)35-15-13-20(14-16-35)32(39)40/h5-12,17,20,28,30H,13-16,18-19H2,1-4H3,(H,39,40)/t28-,30-/m0/s1.

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

1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 609.19 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 67762453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).