(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide

C28H42N6O2 — CID 175614175

About (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide

(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide (PubChem CID 175614175) has the molecular formula C28H42N6O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide.

Molecular Properties

• Compound Name: (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide
• PubChem CID: 175614175
• Molecular Formula: C28H42N6O2
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.34
• IUPAC Name: (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide
• SMILES: CN[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCCCC(C)C
• InChI: InChI=1S/C28H42N6O2/c1-20(2)9-7-17-32-26(35)24(12-8-18-33-28(29)30)34-27(36)25(31-3)19-21-13-15-23(16-14-21)22-10-5-4-6-11-22/h4-6,10-11,13-16,20,24-25,31H,7-9,12,17-19H2,1-3H3,(H,32,35)(H,34,36)(H4,29,30,33)/t24-,25-/m1/s1
• InChIKey: YKOVAEUOXBKOQL-JWQCQUIFSA-N
• XLogP: 2.57
• TPSA: 134.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide?

The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide (CID 175614175) is (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide.

What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide?

The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide is CN[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCCCC(C)C.

What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide?

The InChIKey is YKOVAEUOXBKOQL-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H42N6O2/c1-20(2)9-7-17-32-26(35)24(12-8-18-33-28(29)30)34-27(36)25(31-3)19-21-13-15-23(16-14-21)22-10-5-4-6-11-22/h4-6,10-11,13-16,20,24-25,31H,7-9,12,17-19H2,1-3H3,(H,32,35)(H,34,36)(H4,29,30,33)/t24-,25-/m1/s1.

What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide?

(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide has a molecular weight of 494.68 g/mol, XLogP of 2.57, 15 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide is sourced from PubChem (CID 175614175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).