ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate

C29H42N6O6S — CID 10348619

About ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate

ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate (PubChem CID 10348619) has the molecular formula C29H42N6O6S and a molecular weight of 602.76 g/mol. Its IUPAC name is ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate
• PubChem CID: 10348619
• Molecular Formula: C29H42N6O6S
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.29
• IUPAC Name: ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate
• SMILES: [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CCCC)CC(=O)OCC)C1
• InChI: InChI=1S/C29H42N6O6S/c1-3-5-14-34(20-27(37)41-4-2)28(38)25(17-26(36)32-18-21-9-8-15-35(19-21)29(30)31)33-42(39,40)24-13-12-22-10-6-7-11-23(22)16-24/h6-7,10-13,16,21,25,33H,3-5,8-9,14-15,17-20H2,1-2H3,(H3,30,31)(H,32,36)/t21-,25-/m0/s1
• InChIKey: FGEKTDPMDPPKAS-OFVILXPXSA-N
• XLogP: 1.79
• TPSA: 174.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
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 ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate?

The IUPAC name of ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate (CID 10348619) is ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate?

The canonical SMILES for ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate is [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CCCC)CC(=O)OCC)C1.

What is the InChIKey of ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate?

The InChIKey is FGEKTDPMDPPKAS-OFVILXPXSA-N. The full InChI is InChI=1S/C29H42N6O6S/c1-3-5-14-34(20-27(37)41-4-2)28(38)25(17-26(36)32-18-21-9-8-15-35(19-21)29(30)31)33-42(39,40)24-13-12-22-10-6-7-11-23(22)16-24/h6-7,10-13,16,21,25,33H,3-5,8-9,14-15,17-20H2,1-2H3,(H3,30,31)(H,32,36)/t21-,25-/m0/s1.

What are the key properties of ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate?

ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate has a molecular weight of 602.76 g/mol, XLogP of 1.79, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate is sourced from PubChem (CID 10348619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).