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

C27H33ClN2O5S — CID 147578338

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

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(4-hydroxy-4-methylpentanoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 147578338) has the molecular formula C27H33ClN2O5S and a molecular weight of 533.09 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(4-hydroxy-4-methylpentanoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(4-hydroxy-4-methylpentanoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 147578338
• Molecular Formula: C27H33ClN2O5S
• Molecular Weight: 533.09 g/mol
• Exact Mass: 532.18
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(4-hydroxy-4-methylpentanoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(O)CCC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS2
• InChI: InChI=1S/C27H33ClN2O5S/c1-26(2,3)35-25(33)29-20-16-36-23-11-8-18(22(31)12-13-27(4,5)34)14-21(23)30(24(20)32)15-17-6-9-19(28)10-7-17/h6-11,14,20,34H,12-13,15-16H2,1-5H3,(H,29,33)/t20-/m0/s1
• InChIKey: FVXJMJDGTFUXDK-FQEVSTJZSA-N
• XLogP: 5.61
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.09
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(4-hydroxy-4-methylpentanoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 147578338) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(4-hydroxy-4-methylpentanoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(4-hydroxy-4-methylpentanoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is CC(C)(O)CCC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS2.

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

The InChIKey is FVXJMJDGTFUXDK-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33ClN2O5S/c1-26(2,3)35-25(33)29-20-16-36-23-11-8-18(22(31)12-13-27(4,5)34)14-21(23)30(24(20)32)15-17-6-9-19(28)10-7-17/h6-11,14,20,34H,12-13,15-16H2,1-5H3,(H,29,33)/t20-/m0/s1.

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

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(4-hydroxy-4-methylpentanoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 533.09 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(4-hydroxy-4-methylpentanoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 147578338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).