acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide

C30H42ClN7O7S — CID 67734289

About acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide

acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide (PubChem CID 67734289) has the molecular formula C30H42ClN7O7S and a molecular weight of 680.23 g/mol. Its IUPAC name is acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide.

Molecular Properties

• Compound Name: acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide
• PubChem CID: 67734289
• Molecular Formula: C30H42ClN7O7S
• Molecular Weight: 680.23 g/mol
• Exact Mass: 679.26
• IUPAC Name: acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide
• SMILES: CC(=O)O.[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CCNC(=O)CCl)C2CC2)C1
• InChI: InChI=1S/C28H38ClN7O5S.C2H4O2/c29-16-26(38)32-11-13-36(22-8-9-22)27(39)24(15-25(37)33-17-19-4-3-12-35(18-19)28(30)31)34-42(40,41)23-10-7-20-5-1-2-6-21(20)14-23;1-2(3)4/h1-2,5-7,10,14,19,22,24,34H,3-4,8-9,11-13,15-18H2,(H3,30,31)(H,32,38)(H,33,37);1H3,(H,3,4)/t19-,24-;/m0./s1
• InChIKey: HYHOWRUWAXPUTK-RIAYWLAYSA-N
• XLogP: 1.04
• TPSA: 215.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.23
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide?

The IUPAC name of acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide (CID 67734289) is acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide.

What is the SMILES notation for acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide?

The canonical SMILES for acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide is CC(=O)O.[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CCNC(=O)CCl)C2CC2)C1.

What is the InChIKey of acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide?

The InChIKey is HYHOWRUWAXPUTK-RIAYWLAYSA-N. The full InChI is InChI=1S/C28H38ClN7O5S.C2H4O2/c29-16-26(38)32-11-13-36(22-8-9-22)27(39)24(15-25(37)33-17-19-4-3-12-35(18-19)28(30)31)34-42(40,41)23-10-7-20-5-1-2-6-21(20)14-23;1-2(3)4/h1-2,5-7,10,14,19,22,24,34H,3-4,8-9,11-13,15-18H2,(H3,30,31)(H,32,38)(H,33,37);1H3,(H,3,4)/t19-,24-;/m0./s1.

What are the key properties of acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide?

acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide has a molecular weight of 680.23 g/mol, XLogP of 1.04, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide is sourced from PubChem (CID 67734289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).