N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide

C34H39N3O4 — CID 69473165

IUPACN-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide
SMILESO=C(NCc1ccccc1)C(CC1CCCCC1)C(=O)NC(CCc1ccccc1)C(O)c1nc2ccccc2o1
InChIInChI=1S/C34H39N3O4/c38-31(34-37-28-18-10-11-19-30(28)41-34)29(21-20-24-12-4-1-5-13-24)36-33(40)27(22-25-14-6-2-7-15-25)32(39)35-23-26-16-8-3-9-17-26/h1,3-5,8-13,16-19,25,27,29,31,38H,2,6-7,14-15,20-23H2,(H,35,39)(H,36,40)
InChIKeyCCWVHVXXSCVUGZ-UHFFFAOYSA-N
MW553.70 g/mol
LogP5.88
Rot. Bonds12

About N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide

N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide (PubChem CID 69473165) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide.

Molecular Properties

Compound NameN-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide
PubChem CID69473165
Molecular FormulaC34H39N3O4
Molecular Weight553.70 g/mol
Exact Mass553.29
IUPAC NameN-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide
SMILESO=C(NCc1ccccc1)C(CC1CCCCC1)C(=O)NC(CCc1ccccc1)C(O)c1nc2ccccc2o1
InChIInChI=1S/C34H39N3O4/c38-31(34-37-28-18-10-11-19-30(28)41-34)29(21-20-24-12-4-1-5-13-24)36-33(40)27(22-25-14-6-2-7-15-25)32(39)35-23-26-16-8-3-9-17-26/h1,3-5,8-13,16-19,25,27,29,31,38H,2,6-7,14-15,20-23H2,(H,35,39)(H,36,40)
InChIKeyCCWVHVXXSCVUGZ-UHFFFAOYSA-N
XLogP5.88
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide
CID 173198520
(2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide
CID 59070043
[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxypentan-2-yl]carbamate
CID 71081582
(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide
CID 69450696
[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid
CID 22054113
benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate
CID 22961342
3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid
CID 66853727
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)-2-cyclopropylethanol
CID 58458983
benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18517739
N-[1-(1,3-benzoxazol-2-yl)ethyl]cyclohexanecarboxamide
CID 110278943
N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-fluoro-4-phenylbutanamide
CID 142191483
N-benzyl-3-cyclopropyl-2,3-dihydroxypropanamide
CID 70849144

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide?
The IUPAC name of N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide (CID 69473165) is N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide.
What is the SMILES notation for N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide?
The canonical SMILES for N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide is O=C(NCc1ccccc1)C(CC1CCCCC1)C(=O)NC(CCc1ccccc1)C(O)c1nc2ccccc2o1.
What is the InChIKey of N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide?
The InChIKey is CCWVHVXXSCVUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O4/c38-31(34-37-28-18-10-11-19-30(28)41-34)29(21-20-24-12-4-1-5-13-24)36-33(40)27(22-25-14-6-2-7-15-25)32(39)35-23-26-16-8-3-9-17-26/h1,3-5,8-13,16-19,25,27,29,31,38H,2,6-7,14-15,20-23H2,(H,35,39)(H,36,40).
What are the key properties of N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide?
N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide has a molecular weight of 553.70 g/mol, XLogP of 5.88, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide is sourced from PubChem (CID 69473165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).