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

C28H35ClN4O7S — CID 134609253

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

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(2-morpholin-4-ylethylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 134609253) has the molecular formula C28H35ClN4O7S and a molecular weight of 607.13 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(2-morpholin-4-ylethylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(2-morpholin-4-ylethylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 134609253
• Molecular Formula: C28H35ClN4O7S
• Molecular Weight: 607.13 g/mol
• Exact Mass: 606.19
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(2-morpholin-4-ylethylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(C(=O)NCCN3CCOCC3)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C28H35ClN4O7S/c1-28(2,3)40-27(36)31-22-18-41(37,38)24-9-6-20(25(34)30-10-11-32-12-14-39-15-13-32)16-23(24)33(26(22)35)17-19-4-7-21(29)8-5-19/h4-9,16,22H,10-15,17-18H2,1-3H3,(H,30,34)(H,31,36)/t22-/m0/s1
• InChIKey: SPLXIMUSOLHUPZ-QFIPXVFZSA-N
• XLogP: 2.62
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.13
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(2-morpholin-4-ylethylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 134609253) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(2-morpholin-4-ylethylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(2-morpholin-4-ylethylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(C(=O)NCCN3CCOCC3)cc2N(Cc2ccc(Cl)cc2)C1=O.

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

The InChIKey is SPLXIMUSOLHUPZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35ClN4O7S/c1-28(2,3)40-27(36)31-22-18-41(37,38)24-9-6-20(25(34)30-10-11-32-12-14-39-15-13-32)16-23(24)33(26(22)35)17-19-4-7-21(29)8-5-19/h4-9,16,22H,10-15,17-18H2,1-3H3,(H,30,34)(H,31,36)/t22-/m0/s1.

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

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(2-morpholin-4-ylethylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 607.13 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(2-morpholin-4-ylethylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 134609253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).