(2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide

C33H44N6O4 — CID 129095116

IUPAC(2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide
SMILESCOc1ccc([C@@](C)(C(=O)N2CCCC2)n2cnc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)CC(C)(C)N)c2)cc1
InChIInChI=1S/C33H44N6O4/c1-32(2,34)21-29(40)36-27(14-10-13-24-11-6-5-7-12-24)30(41)37-28-22-39(23-35-28)33(3,31(42)38-19-8-9-20-38)25-15-17-26(43-4)18-16-25/h5-7,11-12,15-18,22-23,27H,8-10,13-14,19-21,34H2,1-4H3,(H,36,40)(H,37,41)/t27-,33+/m1/s1
InChIKeyGTYOSBCTQKFQAS-SYBRLPANSA-N
MW588.75 g/mol
LogP3.85
Rot. Bonds13

About (2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide

(2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide (PubChem CID 129095116) has the molecular formula C33H44N6O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is (2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide.

Molecular Properties

Compound Name(2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide
PubChem CID129095116
Molecular FormulaC33H44N6O4
Molecular Weight588.75 g/mol
Exact Mass588.34
IUPAC Name(2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide
SMILESCOc1ccc([C@@](C)(C(=O)N2CCCC2)n2cnc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)CC(C)(C)N)c2)cc1
InChIInChI=1S/C33H44N6O4/c1-32(2,34)21-29(40)36-27(14-10-13-24-11-6-5-7-12-24)30(41)37-28-22-39(23-35-28)33(3,31(42)38-19-8-9-20-38)25-15-17-26(43-4)18-16-25/h5-7,11-12,15-18,22-23,27H,8-10,13-14,19-21,34H2,1-4H3,(H,36,40)(H,37,41)/t27-,33+/m1/s1
InChIKeyGTYOSBCTQKFQAS-SYBRLPANSA-N
XLogP3.85
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide with MolForge

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Related Compounds

2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(1-naphthalen-2-yl-2-oxo-2-pyrrolidin-1-ylethyl)imidazol-4-yl]-5-phenylpentanamide
CID 20710787
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 162193780
2-(2-methylpropanoylamino)-N-[1-(3-oxo-2-phenylbutan-2-yl)imidazol-4-yl]-5-phenylpentanamide
CID 23529241
CID 161167645
CID 161167645
tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 20711397
2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid
CID 59102976
2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-[1-oxo-2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]amino]propan-2-yl]-2-methylpropanamide
CID 20710933
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-(1-oxo-5-phenyl-1-pyrrolidin-1-ylpentan-2-yl)imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide
CID 59975881
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-(1-oxo-5-phenyl-1-pyrrolidin-1-ylpentan-2-yl)imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride
CID 169428425
tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711341
2-amino-2-methyl-N-[1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide
CID 20711058
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 162323318

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide?
The IUPAC name of (2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide (CID 129095116) is (2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide.
What is the SMILES notation for (2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide?
The canonical SMILES for (2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide is COc1ccc([C@@](C)(C(=O)N2CCCC2)n2cnc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)CC(C)(C)N)c2)cc1.
What is the InChIKey of (2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide?
The InChIKey is GTYOSBCTQKFQAS-SYBRLPANSA-N. The full InChI is InChI=1S/C33H44N6O4/c1-32(2,34)21-29(40)36-27(14-10-13-24-11-6-5-7-12-24)30(41)37-28-22-39(23-35-28)33(3,31(42)38-19-8-9-20-38)25-15-17-26(43-4)18-16-25/h5-7,11-12,15-18,22-23,27H,8-10,13-14,19-21,34H2,1-4H3,(H,36,40)(H,37,41)/t27-,33+/m1/s1.
What are the key properties of (2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide?
(2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide has a molecular weight of 588.75 g/mol, XLogP of 3.85, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide is sourced from PubChem (CID 129095116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).