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

C30H40N4O5S — CID 134608826

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

tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 134608826) has the molecular formula C30H40N4O5S and a molecular weight of 568.74 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 134608826
• Molecular Formula: C30H40N4O5S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.27
• IUPAC Name: tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: CCCCNC(=O)c1ccc2c(c1)N(Cc1ccc(N3CCOCC3)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS2
• InChI: InChI=1S/C30H40N4O5S/c1-5-6-13-31-27(35)22-9-12-26-25(18-22)34(28(36)24(20-40-26)32-29(37)39-30(2,3)4)19-21-7-10-23(11-8-21)33-14-16-38-17-15-33/h7-12,18,24H,5-6,13-17,19-20H2,1-4H3,(H,31,35)(H,32,37)/t24-/m0/s1
• InChIKey: QENGORGSNUTPAF-DEOSSOPVSA-N
• XLogP: 4.59
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 134608826) is tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is CCCCNC(=O)c1ccc2c(c1)N(Cc1ccc(N3CCOCC3)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS2.

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

The InChIKey is QENGORGSNUTPAF-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H40N4O5S/c1-5-6-13-31-27(35)22-9-12-26-25(18-22)34(28(36)24(20-40-26)32-29(37)39-30(2,3)4)19-21-7-10-23(11-8-21)33-14-16-38-17-15-33/h7-12,18,24H,5-6,13-17,19-20H2,1-4H3,(H,31,35)(H,32,37)/t24-/m0/s1.

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

tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 568.74 g/mol, XLogP of 4.59, 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)-7-(butylcarbamoyl)-5-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 134608826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).