3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid

C33H39ClN6O8S — CID 70050520

About 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid

3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 70050520) has the molecular formula C33H39ClN6O8S and a molecular weight of 715.23 g/mol. Its IUPAC name is 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid
• PubChem CID: 70050520
• Molecular Formula: C33H39ClN6O8S
• Molecular Weight: 715.23 g/mol
• Exact Mass: 714.22
• IUPAC Name: 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(Cc2ccccc2Cl)C(CC(=O)O)C(=O)OC)C1
• InChI: InChI=1S/C33H39ClN6O8S/c1-48-32(45)28(17-30(42)43)40(20-24-10-4-5-11-26(24)34)31(44)27(16-29(41)37-18-21-7-6-14-39(19-21)33(35)36)38-49(46,47)25-13-12-22-8-2-3-9-23(22)15-25/h2-5,8-13,15,21,27-28,38H,6-7,14,16-20H2,1H3,(H3,35,36)(H,37,41)(H,42,43)/t21-,27-,28?/m0/s1
• InChIKey: ANNURULSWODCIP-NTSPKJRMSA-N
• XLogP: 2.30
• TPSA: 212.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.23
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid?

The IUPAC name of 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid (CID 70050520) is 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid.

What is the SMILES notation for 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid?

The canonical SMILES for 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid is [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(Cc2ccccc2Cl)C(CC(=O)O)C(=O)OC)C1.

What is the InChIKey of 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid?

The InChIKey is ANNURULSWODCIP-NTSPKJRMSA-N. The full InChI is InChI=1S/C33H39ClN6O8S/c1-48-32(45)28(17-30(42)43)40(20-24-10-4-5-11-26(24)34)31(44)27(16-29(41)37-18-21-7-6-14-39(19-21)33(35)36)38-49(46,47)25-13-12-22-8-2-3-9-23(22)15-25/h2-5,8-13,15,21,27-28,38H,6-7,14,16-20H2,1H3,(H3,35,36)(H,37,41)(H,42,43)/t21-,27-,28?/m0/s1.

What are the key properties of 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid?

3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 715.23 g/mol, XLogP of 2.30, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 70050520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).