(2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide

C27H37N7O6S — CID 67734161

About (2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide

(2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide (PubChem CID 67734161) has the molecular formula C27H37N7O6S and a molecular weight of 587.70 g/mol. Its IUPAC name is (2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide.

Molecular Properties

• Compound Name: (2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
• PubChem CID: 67734161
• Molecular Formula: C27H37N7O6S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.25
• IUPAC Name: (2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
• SMILES: [H]/N=C(\N)N1CCC[C@H](NC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)NCCO)C2CC2)C1
• InChI: InChI=1S/C27H37N7O6S/c28-27(29)33-12-3-6-20(16-33)31-24(36)15-23(26(38)34(21-8-9-21)17-25(37)30-11-13-35)32-41(39,40)22-10-7-18-4-1-2-5-19(18)14-22/h1-2,4-5,7,10,14,20-21,23,32,35H,3,6,8-9,11-13,15-17H2,(H3,28,29)(H,30,37)(H,31,36)/t20-,23-/m0/s1
• InChIKey: NVQJKPIJKINWPE-REWPJTCUSA-N
• XLogP: -0.55
• TPSA: 198.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	6
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 (2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide?

The IUPAC name of (2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide (CID 67734161) is (2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide.

What is the SMILES notation for (2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide?

The canonical SMILES for (2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide is [H]/N=C(\N)N1CCC[C@H](NC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)NCCO)C2CC2)C1.

What is the InChIKey of (2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide?

The InChIKey is NVQJKPIJKINWPE-REWPJTCUSA-N. The full InChI is InChI=1S/C27H37N7O6S/c28-27(29)33-12-3-6-20(16-33)31-24(36)15-23(26(38)34(21-8-9-21)17-25(37)30-11-13-35)32-41(39,40)22-10-7-18-4-1-2-5-19(18)14-22/h1-2,4-5,7,10,14,20-21,23,32,35H,3,6,8-9,11-13,15-17H2,(H3,28,29)(H,30,37)(H,31,36)/t20-,23-/m0/s1.

What are the key properties of (2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide?

(2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide has a molecular weight of 587.70 g/mol, XLogP of -0.55, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide is sourced from PubChem (CID 67734161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).