tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

C31H35N3O6S — CID 134609050

About tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 134609050) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 134609050
• Molecular Formula: C31H35N3O6S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.22
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: COc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccc(OC)cc2)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS3)cc1
• InChI: InChI=1S/C31H35N3O6S/c1-31(2,3)40-30(37)33-25-19-41-27-15-10-22(28(35)32-17-20-6-11-23(38-4)12-7-20)16-26(27)34(29(25)36)18-21-8-13-24(39-5)14-9-21/h6-16,25H,17-19H2,1-5H3,(H,32,35)(H,33,37)/t25-/m0/s1
• InChIKey: NWICAUPVWOSPSP-VWLOTQADSA-N
• XLogP: 5.17
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 134609050) is tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is COc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccc(OC)cc2)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS3)cc1.

What is the InChIKey of tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The InChIKey is NWICAUPVWOSPSP-VWLOTQADSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-31(2,3)40-30(37)33-25-19-41-27-15-10-22(28(35)32-17-20-6-11-23(38-4)12-7-20)16-26(27)34(29(25)36)18-21-8-13-24(39-5)14-9-21/h6-16,25H,17-19H2,1-5H3,(H,32,35)(H,33,37)/t25-/m0/s1.

What are the key properties of tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 577.70 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 134609050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).