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

C22H37N9O5S — CID 91012140

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

(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide (PubChem CID 91012140) has the molecular formula C22H37N9O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is (2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide
• PubChem CID: 91012140
• Molecular Formula: C22H37N9O5S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.26
• IUPAC Name: (2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide
• SMILES: CN(CC(=O)N[C@H](C=O)CCCN=C(N)N)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C22H37N9O5S/c1-31(13-19(33)29-17(14-32)9-5-11-27-21(23)24)20(34)18(10-6-12-28-22(25)26)30-37(35,36)15-16-7-3-2-4-8-16/h2-4,7-8,14,17-18,30H,5-6,9-13,15H2,1H3,(H,29,33)(H4,23,24,27)(H4,25,26,28)/t17-,18+/m0/s1
• InChIKey: JCNLZVRNXSDYLN-ZWKOTPCHSA-N
• XLogP: -2.28
• TPSA: 241.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	-2.28
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)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide?

The IUPAC name of (2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide (CID 91012140) is (2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide.

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

The canonical SMILES for (2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide is CN(CC(=O)N[C@H](C=O)CCCN=C(N)N)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1.

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

The InChIKey is JCNLZVRNXSDYLN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H37N9O5S/c1-31(13-19(33)29-17(14-32)9-5-11-27-21(23)24)20(34)18(10-6-12-28-22(25)26)30-37(35,36)15-16-7-3-2-4-8-16/h2-4,7-8,14,17-18,30H,5-6,9-13,15H2,1H3,(H,29,33)(H4,23,24,27)(H4,25,26,28)/t17-,18+/m0/s1.

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

(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide has a molecular weight of 539.66 g/mol, XLogP of -2.28, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide is sourced from PubChem (CID 91012140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).