[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid

C32H40N10O6 — CID 138688766

About [(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid

[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid (PubChem CID 138688766) has the molecular formula C32H40N10O6 and a molecular weight of 660.74 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid
• PubChem CID: 138688766
• Molecular Formula: C32H40N10O6
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.31
• IUPAC Name: [(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)c1nc(Cc2ccccc2)no1
• InChI: InChI=1S/C32H40N10O6/c1-18-11-22(43)12-19(2)23(18)15-25(38-28(44)24(40-32(46)47)9-6-10-36-31(33)34)29(45)39-26(14-21-16-35-17-37-21)30-41-27(42-48-30)13-20-7-4-3-5-8-20/h3-5,7-8,11-12,16-17,24-26,40,43H,6,9-10,13-15H2,1-2H3,(H,35,37)(H,38,44)(H,39,45)(H,46,47)(H4,33,34,36)/t24-,25+,26+/m1/s1
• InChIKey: RELAJJQWFUPFIQ-ZNZIZOMTSA-N
• XLogP: 1.52
• TPSA: 259.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid?

The IUPAC name of [(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid (CID 138688766) is [(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid.

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

The canonical SMILES for [(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid is Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)c1nc(Cc2ccccc2)no1.

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

The InChIKey is RELAJJQWFUPFIQ-ZNZIZOMTSA-N. The full InChI is InChI=1S/C32H40N10O6/c1-18-11-22(43)12-19(2)23(18)15-25(38-28(44)24(40-32(46)47)9-6-10-36-31(33)34)29(45)39-26(14-21-16-35-17-37-21)30-41-27(42-48-30)13-20-7-4-3-5-8-20/h3-5,7-8,11-12,16-17,24-26,40,43H,6,9-10,13-15H2,1-2H3,(H,35,37)(H,38,44)(H,39,45)(H,46,47)(H4,33,34,36)/t24-,25+,26+/m1/s1.

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

[(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid has a molecular weight of 660.74 g/mol, XLogP of 1.52, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-1-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 138688766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).