(2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide

C22H36N8O5S — CID 101001340

About (2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide

(2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide (PubChem CID 101001340) has the molecular formula C22H36N8O5S and a molecular weight of 524.65 g/mol. Its IUPAC name is (2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide
• PubChem CID: 101001340
• Molecular Formula: C22H36N8O5S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.25
• IUPAC Name: (2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide
• SMILES: [H]/N=C(\N)CCC[C@@H](C=O)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C22H36N8O5S/c1-30(13-20(32)28-17(14-31)9-5-11-19(23)24)21(33)18(10-6-12-27-22(25)26)29-36(34,35)15-16-7-3-2-4-8-16/h2-4,7-8,14,17-18,29H,5-6,9-13,15H2,1H3,(H3,23,24)(H,28,32)(H4,25,26,27)/t17-,18+/m0/s1
• InChIKey: VKZQMJABYBLVIU-ZWKOTPCHSA-N
• XLogP: -1.22
• TPSA: 226.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide?

The IUPAC name of (2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide (CID 101001340) is (2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide.

What is the SMILES notation for (2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide?

The canonical SMILES for (2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide is [H]/N=C(\N)CCC[C@@H](C=O)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1.

What is the InChIKey of (2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide?

The InChIKey is VKZQMJABYBLVIU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H36N8O5S/c1-30(13-20(32)28-17(14-31)9-5-11-19(23)24)21(33)18(10-6-12-27-22(25)26)29-36(34,35)15-16-7-3-2-4-8-16/h2-4,7-8,14,17-18,29H,5-6,9-13,15H2,1H3,(H3,23,24)(H,28,32)(H4,25,26,27)/t17-,18+/m0/s1.

What are the key properties of (2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide?

(2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide has a molecular weight of 524.65 g/mol, XLogP of -1.22, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide is sourced from PubChem (CID 101001340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).