[1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid

C37H53N9O8 — CID 138688725

About [1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid

[1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid (PubChem CID 138688725) has the molecular formula C37H53N9O8 and a molecular weight of 751.89 g/mol. Its IUPAC name is [1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid
• PubChem CID: 138688725
• Molecular Formula: C37H53N9O8
• Molecular Weight: 751.89 g/mol
• Exact Mass: 751.40
• IUPAC Name: [1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]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)c1CC(NC(=O)C(CCCN=C(N)N)NC(=O)O)C(=O)NC(CCCCNC(=O)OC(C)(C)C)c1nc(Cc2ccccc2)no1
• InChI: InChI=1S/C37H53N9O8/c1-22-18-25(47)19-23(2)26(22)21-29(43-31(48)27(44-35(50)51)15-11-17-40-34(38)39)32(49)42-28(14-9-10-16-41-36(52)53-37(3,4)5)33-45-30(46-54-33)20-24-12-7-6-8-13-24/h6-8,12-13,18-19,27-29,44,47H,9-11,14-17,20-21H2,1-5H3,(H,41,52)(H,42,49)(H,43,48)(H,50,51)(H4,38,39,40)
• InChIKey: LMEIFUVMSCIGPQ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 269.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.89
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 [1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid?

The IUPAC name of [1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid (CID 138688725) is [1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]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 [1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid?

The canonical SMILES for [1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]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)c1CC(NC(=O)C(CCCN=C(N)N)NC(=O)O)C(=O)NC(CCCCNC(=O)OC(C)(C)C)c1nc(Cc2ccccc2)no1.

What is the InChIKey of [1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid?

The InChIKey is LMEIFUVMSCIGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N9O8/c1-22-18-25(47)19-23(2)26(22)21-29(43-31(48)27(44-35(50)51)15-11-17-40-34(38)39)32(49)42-28(14-9-10-16-41-36(52)53-37(3,4)5)33-45-30(46-54-33)20-24-12-7-6-8-13-24/h6-8,12-13,18-19,27-29,44,47H,9-11,14-17,20-21H2,1-5H3,(H,41,52)(H,42,49)(H,43,48)(H,50,51)(H4,38,39,40).

What are the key properties of [1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamic acid?

[1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]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 751.89 g/mol, XLogP of 3.25, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]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 138688725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).