[1-[[1-[[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 138688773

IUPAC[1-[[1-[[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
SMILESCc1cc(O)cc(C)c1CC(NC(=O)C(CCCN=C(N)N)NC(=O)O)C(=O)NC(Cc1cnc[nH]1)c1nc(Cc2ccccc2)no1
InChIInChI=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)
InChIKeyRELAJJQWFUPFIQ-UHFFFAOYSA-N
MW660.74 g/mol
LogP1.52
Rot. Bonds16

About [1-[[1-[[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

[1-[[1-[[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 138688773) has the molecular formula C32H40N10O6 and a molecular weight of 660.74 g/mol. Its IUPAC name is [1-[[1-[[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[1-[[1-[[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 CID138688773
Molecular FormulaC32H40N10O6
Molecular Weight660.74 g/mol
Exact Mass660.31
IUPAC Name[1-[[1-[[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
SMILESCc1cc(O)cc(C)c1CC(NC(=O)C(CCCN=C(N)N)NC(=O)O)C(=O)NC(Cc1cnc[nH]1)c1nc(Cc2ccccc2)no1
InChIInChI=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)
InChIKeyRELAJJQWFUPFIQ-UHFFFAOYSA-N
XLogP1.52
TPSA259.76 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 51.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-[[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 [1-[[1-[[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 138688773) is [1-[[1-[[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 [1-[[1-[[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 [1-[[1-[[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)c1CC(NC(=O)C(CCCN=C(N)N)NC(=O)O)C(=O)NC(Cc1cnc[nH]1)c1nc(Cc2ccccc2)no1.
What is the InChIKey of [1-[[1-[[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-UHFFFAOYSA-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).
What are the key properties of [1-[[1-[[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?
[1-[[1-[[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 [1-[[1-[[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 138688773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).