(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid

C28H36N6O6S — CID 149432481

About (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid

(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid (PubChem CID 149432481) has the molecular formula C28H36N6O6S and a molecular weight of 584.70 g/mol. Its IUPAC name is (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid
• PubChem CID: 149432481
• Molecular Formula: C28H36N6O6S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.24
• IUPAC Name: (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid
• SMILES: [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C(CC(=O)N[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)C2CC2)C1
• InChI: InChI=1S/C28H36N6O6S/c29-28(30)34-14-4-5-18(17-34)16-31-26(36)23(21-8-9-21)15-24(35)32-25(27(37)38)33-41(39,40)22-12-10-20(11-13-22)19-6-2-1-3-7-19/h1-3,6-7,10-13,18,21,23,25,33H,4-5,8-9,14-17H2,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t18-,23?,25-/m0/s1
• InChIKey: LRBIPQDCYXSILZ-WBPUULEKSA-N
• XLogP: 1.30
• TPSA: 194.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid?

The IUPAC name of (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid (CID 149432481) is (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid.

What is the SMILES notation for (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid?

The canonical SMILES for (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid is [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C(CC(=O)N[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)C2CC2)C1.

What is the InChIKey of (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid?

The InChIKey is LRBIPQDCYXSILZ-WBPUULEKSA-N. The full InChI is InChI=1S/C28H36N6O6S/c29-28(30)34-14-4-5-18(17-34)16-31-26(36)23(21-8-9-21)15-24(35)32-25(27(37)38)33-41(39,40)22-12-10-20(11-13-22)19-6-2-1-3-7-19/h1-3,6-7,10-13,18,21,23,25,33H,4-5,8-9,14-17H2,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t18-,23?,25-/m0/s1.

What are the key properties of (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid?

(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid has a molecular weight of 584.70 g/mol, XLogP of 1.30, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 149432481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).