1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide

C32H47N5O4S — CID 100942200

About 1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide

1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide (PubChem CID 100942200) has the molecular formula C32H47N5O4S and a molecular weight of 597.83 g/mol. Its IUPAC name is 1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide
• PubChem CID: 100942200
• Molecular Formula: C32H47N5O4S
• Molecular Weight: 597.83 g/mol
• Exact Mass: 597.33
• IUPAC Name: 1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide
• SMILES: [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCCC(C(=O)NC)C2)c1
• InChI: InChI=1S/C32H47N5O4S/c1-19(2)25-16-26(20(3)4)29(27(17-25)21(5)6)42(40,41)36-28(15-22-10-8-11-23(14-22)30(33)34)32(39)37-13-9-12-24(18-37)31(38)35-7/h8,10-11,14,16-17,19-21,24,28,36H,9,12-13,15,18H2,1-7H3,(H3,33,34)(H,35,38)/t24?,28-/m0/s1
• InChIKey: KIAURGGQAXXCJA-AZKKKJBWSA-N
• XLogP: 4.22
• TPSA: 145.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.83
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide?

The IUPAC name of 1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide (CID 100942200) is 1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide.

What is the SMILES notation for 1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide?

The canonical SMILES for 1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCCC(C(=O)NC)C2)c1.

What is the InChIKey of 1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide?

The InChIKey is KIAURGGQAXXCJA-AZKKKJBWSA-N. The full InChI is InChI=1S/C32H47N5O4S/c1-19(2)25-16-26(20(3)4)29(27(17-25)21(5)6)42(40,41)36-28(15-22-10-8-11-23(14-22)30(33)34)32(39)37-13-9-12-24(18-37)31(38)35-7/h8,10-11,14,16-17,19-21,24,28,36H,9,12-13,15,18H2,1-7H3,(H3,33,34)(H,35,38)/t24?,28-/m0/s1.

What are the key properties of 1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide?

1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 597.83 g/mol, XLogP of 4.22, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 100942200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).