(2R)-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]-2-methylpentanamide

C31H39N9O4 — CID 170308226

About (2R)-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]-2-methylpentanamide

(2R)-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]-2-methylpentanamide (PubChem CID 170308226) has the molecular formula C31H39N9O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]-2-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]-2-methylpentanamide
• PubChem CID: 170308226
• Molecular Formula: C31H39N9O4
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.31
• IUPAC Name: (2R)-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]-2-methylpentanamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](C)CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)c1nc(-c2ccccc2)no1
• InChI: InChI=1S/C31H39N9O4/c1-18(8-7-11-35-31(32)33)28(42)37-25(15-24-19(2)12-23(41)13-20(24)3)29(43)38-26(14-22-16-34-17-36-22)30-39-27(40-44-30)21-9-5-4-6-10-21/h4-6,9-10,12-13,16-18,25-26,41H,7-8,11,14-15H2,1-3H3,(H,34,36)(H,37,42)(H,38,43)(H4,32,33,35)/t18-,25+,26+/m1/s1
• InChIKey: APUNITJINRSTND-LROUJFHJSA-N
• XLogP: 2.60
• TPSA: 210.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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)-N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]-2-methylpentanamide?

The IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]-2-methylpentanamide (CID 170308226) is (2R)-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]-2-methylpentanamide.

What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]-2-methylpentanamide?

The canonical SMILES for (2R)-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]-2-methylpentanamide is Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](C)CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)c1nc(-c2ccccc2)no1.

What is the InChIKey of (2R)-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]-2-methylpentanamide?

The InChIKey is APUNITJINRSTND-LROUJFHJSA-N. The full InChI is InChI=1S/C31H39N9O4/c1-18(8-7-11-35-31(32)33)28(42)37-25(15-24-19(2)12-23(41)13-20(24)3)29(43)38-26(14-22-16-34-17-36-22)30-39-27(40-44-30)21-9-5-4-6-10-21/h4-6,9-10,12-13,16-18,25-26,41H,7-8,11,14-15H2,1-3H3,(H,34,36)(H,37,42)(H,38,43)(H4,32,33,35)/t18-,25+,26+/m1/s1.

What are the key properties of (2R)-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]-2-methylpentanamide?

(2R)-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]-2-methylpentanamide has a molecular weight of 601.71 g/mol, XLogP of 2.60, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]-2-methylpentanamide is sourced from PubChem (CID 170308226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).