4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C32H42N6O7 — CID 68555432

IUPAC4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(=O)NC1CN(C(=O)OCc2ccccc2)CC1C(=O)O
InChIInChI=1S/C32H42N6O7/c1-32(2,3)26(37-28(40)25(21-12-8-5-9-13-21)36-27(39)23-16-33-14-15-34-23)29(41)35-24-18-38(17-22(24)30(42)43)31(44)45-19-20-10-6-4-7-11-20/h4,6-7,10-11,14-16,21-22,24-26H,5,8-9,12-13,17-19H2,1-3H3,(H,35,41)(H,36,39)(H,37,40)(H,42,43)
InChIKeyQDVVOAJNRBZVAL-UHFFFAOYSA-N
MW622.72 g/mol
LogP2.52
Rot. Bonds10

About 4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 68555432) has the molecular formula C32H42N6O7 and a molecular weight of 622.72 g/mol. Its IUPAC name is 4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID68555432
Molecular FormulaC32H42N6O7
Molecular Weight622.72 g/mol
Exact Mass622.31
IUPAC Name4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(=O)NC1CN(C(=O)OCc2ccccc2)CC1C(=O)O
InChIInChI=1S/C32H42N6O7/c1-32(2,3)26(37-28(40)25(21-12-8-5-9-13-21)36-27(39)23-16-33-14-15-34-23)29(41)35-24-18-38(17-22(24)30(42)43)31(44)45-19-20-10-6-4-7-11-20/h4,6-7,10-11,14-16,21-22,24-26H,5,8-9,12-13,17-19H2,1-3H3,(H,35,41)(H,36,39)(H,37,40)(H,42,43)
InChIKeyQDVVOAJNRBZVAL-UHFFFAOYSA-N
XLogP2.52
TPSA179.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.72
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59178394
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-naphthalen-1-yloxycarbonylpyrrolidine-3-carboxylic acid
CID 59178463
2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
CID 67395867
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
CID 87495792
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-1-cyclopentyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
CID 44555191
1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid
CID 66877105
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
CID 87495789
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
CID 87494188
3-O-tert-butyl 1-O-naphthalen-2-yl (3R,4R)-4-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]pyrrolidine-1,3-dicarboxylate
CID 159754398
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-1-(naphthalen-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 68554833
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 70918851
N-[1-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 170035929

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 68555432) is 4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is CC(C)(C)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(=O)NC1CN(C(=O)OCc2ccccc2)CC1C(=O)O.
What is the InChIKey of 4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is QDVVOAJNRBZVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O7/c1-32(2,3)26(37-28(40)25(21-12-8-5-9-13-21)36-27(39)23-16-33-14-15-34-23)29(41)35-24-18-38(17-22(24)30(42)43)31(44)45-19-20-10-6-4-7-11-20/h4,6-7,10-11,14-16,21-22,24-26H,5,8-9,12-13,17-19H2,1-3H3,(H,35,41)(H,36,39)(H,37,40)(H,42,43).
What are the key properties of 4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 622.72 g/mol, XLogP of 2.52, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68555432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).