2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one

C28H38N4O2 — CID 162054517

IUPAC2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one
SMILESCC(C)CCC1(c2ccccc2)N=C(N)N(CCCCCC(=O)[C@@H](N)Cc2ccccc2)C1=O
InChIInChI=1S/C28H38N4O2/c1-21(2)17-18-28(23-14-8-4-9-15-23)26(34)32(27(30)31-28)19-11-5-10-16-25(33)24(29)20-22-12-6-3-7-13-22/h3-4,6-9,12-15,21,24H,5,10-11,16-20,29H2,1-2H3,(H2,30,31)/t24-,28?/m0/s1
InChIKeyYYZOBXUTUPEELC-ZZDYIDRTSA-N
MW462.64 g/mol
LogP4.17
Rot. Bonds13

About 2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one

2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one (PubChem CID 162054517) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one
PubChem CID162054517
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one
SMILESCC(C)CCC1(c2ccccc2)N=C(N)N(CCCCCC(=O)[C@@H](N)Cc2ccccc2)C1=O
InChIInChI=1S/C28H38N4O2/c1-21(2)17-18-28(23-14-8-4-9-15-23)26(34)32(27(30)31-28)19-11-5-10-16-25(33)24(29)20-22-12-6-3-7-13-22/h3-4,6-9,12-15,21,24H,5,10-11,16-20,29H2,1-2H3,(H2,30,31)/t24-,28?/m0/s1
InChIKeyYYZOBXUTUPEELC-ZZDYIDRTSA-N
XLogP4.17
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl N-[(2S)-8-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 153127699
methyl N-[(2S)-1-[[5-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-1-cyclopropylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 146223963
methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate
CID 146224016
2-amino-1-phenyldecan-3-one;hydrochloride
CID 3073894
(2S)-2-amino-N-[4-[4-amino-6-(3-methylbutyl)-6-phenyl-2,7-dihydro-1,3,5-oxadiazepin-3-yl]butyl]-3-phenylpropanamide
CID 154964046
methyl N-[(2S)-2-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]carbamate
CID 146223979
(2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide
CID 154964043
2-amino-1-phenylheptan-3-one;hydrochloride
CID 142731464
(6S)-6-amino-5-oxo-7-phenylheptanoic acid;hydrochloride
CID 67808687
2-[[2-amino-4-(3-methylbutyl)-5-oxo-4-phenylimidazol-1-yl]methyl]-N-[(4-cyanophenyl)methyl]-N-methylpyridine-4-carboxamide
CID 146000138
(2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid
CID 163793587
methyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate
CID 146223995

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
The IUPAC name of 2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one (CID 162054517) is 2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one.
What is the SMILES notation for 2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
The canonical SMILES for 2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one is CC(C)CCC1(c2ccccc2)N=C(N)N(CCCCCC(=O)[C@@H](N)Cc2ccccc2)C1=O.
What is the InChIKey of 2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
The InChIKey is YYZOBXUTUPEELC-ZZDYIDRTSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-21(2)17-18-28(23-14-8-4-9-15-23)26(34)32(27(30)31-28)19-11-5-10-16-25(33)24(29)20-22-12-6-3-7-13-22/h3-4,6-9,12-15,21,24H,5,10-11,16-20,29H2,1-2H3,(H2,30,31)/t24-,28?/m0/s1.
What are the key properties of 2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one has a molecular weight of 462.64 g/mol, XLogP of 4.17, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one is sourced from PubChem (CID 162054517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).