(4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C23H32N4O6 — CID 87495867

IUPAC(4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCON(C)C(=O)c1nc(-c2ccc(C[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C)cc2)cn1C
InChIInChI=1S/C23H32N4O6/c1-23(2,3)33-22(31)24-17(11-12-19(28)29)13-15-7-9-16(10-8-15)18-14-26(4)20(25-18)21(30)27(5)32-6/h7-10,14,17H,11-13H2,1-6H3,(H,24,31)(H,28,29)/t17-/m1/s1
InChIKeyPRYJZAXNEUMIAU-QGZVFWFLSA-N
MW460.53 g/mol
LogP3.02
Rot. Bonds9

About (4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 87495867) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is (4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID87495867
Molecular FormulaC23H32N4O6
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Name(4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCON(C)C(=O)c1nc(-c2ccc(C[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C)cc2)cn1C
InChIInChI=1S/C23H32N4O6/c1-23(2,3)33-22(31)24-17(11-12-19(28)29)13-15-7-9-16(10-8-15)18-14-26(4)20(25-18)21(30)27(5)32-6/h7-10,14,17H,11-13H2,1-6H3,(H,24,31)(H,28,29)/t17-/m1/s1
InChIKeyPRYJZAXNEUMIAU-QGZVFWFLSA-N
XLogP3.02
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[(2S)-2-amino-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethanone;tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]carbamate;methane;hydrochloride
CID 159063298
tert-butyl N-[(2R)-1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate
CID 70902351
(4R)-4-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-5-phenylpentanoic acid
CID 122210174
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 121301602
tert-butyl N-[5-oxo-1-(4-phenylphenyl)-5-pyrrolidin-1-ylpentan-2-yl]carbamate
CID 126641830
5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 91405478
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655
tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
CID 126652374
tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
CID 118261852
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 87495867) is (4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CON(C)C(=O)c1nc(-c2ccc(C[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C)cc2)cn1C.
What is the InChIKey of (4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is PRYJZAXNEUMIAU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H32N4O6/c1-23(2,3)33-22(31)24-17(11-12-19(28)29)13-15-7-9-16(10-8-15)18-14-26(4)20(25-18)21(30)27(5)32-6/h7-10,14,17H,11-13H2,1-6H3,(H,24,31)(H,28,29)/t17-/m1/s1.
What are the key properties of (4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 460.53 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[4-[2-[methoxy(methyl)carbamoyl]-1-methylimidazol-4-yl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 87495867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).