acetic acid;(2S)-N-cyclopropyl-N-(cyclopropylcarbamoyl)-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N'-methyl-2-(naphthalen-2-ylsulfonylamino)butanediamide

C31H43N7O7S — CID 67674293

About acetic acid;(2S)-N-cyclopropyl-N-(cyclopropylcarbamoyl)-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N'-methyl-2-(naphthalen-2-ylsulfonylamino)butanediamide

acetic acid;(2S)-N-cyclopropyl-N-(cyclopropylcarbamoyl)-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N'-methyl-2-(naphthalen-2-ylsulfonylamino)butanediamide (PubChem CID 67674293) has the molecular formula C31H43N7O7S and a molecular weight of 657.79 g/mol. Its IUPAC name is acetic acid;(2S)-N-cyclopropyl-N-(cyclopropylcarbamoyl)-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N'-methyl-2-(naphthalen-2-ylsulfonylamino)butanediamide.

Molecular Properties

• Compound Name: acetic acid;(2S)-N-cyclopropyl-N-(cyclopropylcarbamoyl)-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N'-methyl-2-(naphthalen-2-ylsulfonylamino)butanediamide
• PubChem CID: 67674293
• Molecular Formula: C31H43N7O7S
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.29
• IUPAC Name: acetic acid;(2S)-N-cyclopropyl-N-(cyclopropylcarbamoyl)-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N'-methyl-2-(naphthalen-2-ylsulfonylamino)butanediamide
• SMILES: CC(=O)O.CN(C[C@H]1CCCN(C=NN)C1)C(=O)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N(C(=O)NC1CC1)C1CC1
• InChI: InChI=1S/C29H39N7O5S.C2H4O2/c1-34(17-20-5-4-14-35(18-20)19-31-30)27(37)16-26(28(38)36(24-11-12-24)29(39)32-23-9-10-23)33-42(40,41)25-13-8-21-6-2-3-7-22(21)15-25;1-2(3)4/h2-3,6-8,13,15,19-20,23-24,26,33H,4-5,9-12,14,16-18,30H2,1H3,(H,32,39);1H3,(H,3,4)/t20-,26+;/m1./s1
• InChIKey: OEVYLRXDUXEKDH-SAPHTPTLSA-N
• XLogP: 1.90
• TPSA: 194.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-N-cyclopropyl-N-(cyclopropylcarbamoyl)-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N'-methyl-2-(naphthalen-2-ylsulfonylamino)butanediamide?

The IUPAC name of acetic acid;(2S)-N-cyclopropyl-N-(cyclopropylcarbamoyl)-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N'-methyl-2-(naphthalen-2-ylsulfonylamino)butanediamide (CID 67674293) is acetic acid;(2S)-N-cyclopropyl-N-(cyclopropylcarbamoyl)-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N'-methyl-2-(naphthalen-2-ylsulfonylamino)butanediamide.

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

The canonical SMILES for acetic acid;(2S)-N-cyclopropyl-N-(cyclopropylcarbamoyl)-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N'-methyl-2-(naphthalen-2-ylsulfonylamino)butanediamide is CC(=O)O.CN(C[C@H]1CCCN(C=NN)C1)C(=O)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N(C(=O)NC1CC1)C1CC1.

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

The InChIKey is OEVYLRXDUXEKDH-SAPHTPTLSA-N. The full InChI is InChI=1S/C29H39N7O5S.C2H4O2/c1-34(17-20-5-4-14-35(18-20)19-31-30)27(37)16-26(28(38)36(24-11-12-24)29(39)32-23-9-10-23)33-42(40,41)25-13-8-21-6-2-3-7-22(21)15-25;1-2(3)4/h2-3,6-8,13,15,19-20,23-24,26,33H,4-5,9-12,14,16-18,30H2,1H3,(H,32,39);1H3,(H,3,4)/t20-,26+;/m1./s1.

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

acetic acid;(2S)-N-cyclopropyl-N-(cyclopropylcarbamoyl)-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N'-methyl-2-(naphthalen-2-ylsulfonylamino)butanediamide has a molecular weight of 657.79 g/mol, XLogP of 1.90, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-N-cyclopropyl-N-(cyclopropylcarbamoyl)-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N'-methyl-2-(naphthalen-2-ylsulfonylamino)butanediamide is sourced from PubChem (CID 67674293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).