tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C27H31ClN2O7S — CID 146724938

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 146724938) has the molecular formula C27H31ClN2O7S and a molecular weight of 563.07 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 146724938
• Molecular Formula: C27H31ClN2O7S
• Molecular Weight: 563.07 g/mol
• Exact Mass: 562.15
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(C(=O)C[C@@H]3CCOC3)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C27H31ClN2O7S/c1-27(2,3)37-26(33)29-21-16-38(34,35)24-9-6-19(23(31)12-18-10-11-36-15-18)13-22(24)30(25(21)32)14-17-4-7-20(28)8-5-17/h4-9,13,18,21H,10-12,14-16H2,1-3H3,(H,29,33)/t18-,21-/m0/s1
• InChIKey: RGEKFJZXASRABS-RXVVDRJESA-N
• XLogP: 4.16
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.07
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 146724938) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(C(=O)C[C@@H]3CCOC3)cc2N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The InChIKey is RGEKFJZXASRABS-RXVVDRJESA-N. The full InChI is InChI=1S/C27H31ClN2O7S/c1-27(2,3)37-26(33)29-21-16-38(34,35)24-9-6-19(23(31)12-18-10-11-36-15-18)13-22(24)30(25(21)32)14-17-4-7-20(28)8-5-17/h4-9,13,18,21H,10-12,14-16H2,1-3H3,(H,29,33)/t18-,21-/m0/s1.

What are the key properties of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 563.07 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 146724938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).