3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid

C29H31N5O6S2 — CID 45267836

About 3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid

3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid (PubChem CID 45267836) has the molecular formula C29H31N5O6S2 and a molecular weight of 609.73 g/mol. Its IUPAC name is 3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid
• PubChem CID: 45267836
• Molecular Formula: C29H31N5O6S2
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.17
• IUPAC Name: 3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CCC(=O)O)cc32)cc1
• InChI: InChI=1S/C29H31N5O6S2/c30-28(31)22-10-6-20(7-11-22)15-32-26(35)16-34-24-14-19(9-13-27(36)37)8-12-25(24)41-17-23(29(34)38)33-42(39,40)18-21-4-2-1-3-5-21/h1-8,10-12,14,23,33H,9,13,15-18H2,(H3,30,31)(H,32,35)(H,36,37)/t23-/m1/s1
• InChIKey: QRFLSLZVPXHHCL-HSZRJFAPSA-N
• XLogP: 2.23
• TPSA: 182.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid?

The IUPAC name of 3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid (CID 45267836) is 3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid.

What is the SMILES notation for 3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid?

The canonical SMILES for 3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid is [H]/N=C(\N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CCC(=O)O)cc32)cc1.

What is the InChIKey of 3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid?

The InChIKey is QRFLSLZVPXHHCL-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31N5O6S2/c30-28(31)22-10-6-20(7-11-22)15-32-26(35)16-34-24-14-19(9-13-27(36)37)8-12-25(24)41-17-23(29(34)38)33-42(39,40)18-21-4-2-1-3-5-21/h1-8,10-12,14,23,33H,9,13,15-18H2,(H3,30,31)(H,32,35)(H,36,37)/t23-/m1/s1.

What are the key properties of 3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid?

3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid has a molecular weight of 609.73 g/mol, XLogP of 2.23, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-(benzylsulfonylamino)-5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-7-yl]propanoic acid is sourced from PubChem (CID 45267836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).