(3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid

C25H38N6O5 — CID 68556582

IUPAC(3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid
SMILESCN(C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)[C@H]1CNC[C@H]1C(=O)O
InChIInChI=1S/C25H38N6O5/c1-25(2,3)20(23(34)31(4)18-14-27-12-16(18)24(35)36)30-22(33)19(15-8-6-5-7-9-15)29-21(32)17-13-26-10-11-28-17/h10-11,13,15-16,18-20,27H,5-9,12,14H2,1-4H3,(H,29,32)(H,30,33)(H,35,36)/t16-,18+,19?,20?/m1/s1
InChIKeyADXJPJCAYQYGAM-OVZGMEQFSA-N
MW502.62 g/mol
LogP0.82
Rot. Bonds8

About (3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid

(3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid (PubChem CID 68556582) has the molecular formula C25H38N6O5 and a molecular weight of 502.62 g/mol. Its IUPAC name is (3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid
PubChem CID68556582
Molecular FormulaC25H38N6O5
Molecular Weight502.62 g/mol
Exact Mass502.29
IUPAC Name(3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid
SMILESCN(C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)[C@H]1CNC[C@H]1C(=O)O
InChIInChI=1S/C25H38N6O5/c1-25(2,3)20(23(34)31(4)18-14-27-12-16(18)24(35)36)30-22(33)19(15-8-6-5-7-9-15)29-21(32)17-13-26-10-11-28-17/h10-11,13,15-16,18-20,27H,5-9,12,14H2,1-4H3,(H,29,32)(H,30,33)(H,35,36)/t16-,18+,19?,20?/m1/s1
InChIKeyADXJPJCAYQYGAM-OVZGMEQFSA-N
XLogP0.82
TPSA153.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
CID 67395867
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 70918858
(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
2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid
CID 59009554
(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 70828067
(3S,3aS,6aR)-2-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 66656972
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
(3S,3aS,6aR)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 172907158
4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 69266188
(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 58699798
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 44554867
(8S)-7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxylic acid
CID 59721496

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid (CID 68556582) is (3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid is CN(C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)[C@H]1CNC[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid?
The InChIKey is ADXJPJCAYQYGAM-OVZGMEQFSA-N. The full InChI is InChI=1S/C25H38N6O5/c1-25(2,3)20(23(34)31(4)18-14-27-12-16(18)24(35)36)30-22(33)19(15-8-6-5-7-9-15)29-21(32)17-13-26-10-11-28-17/h10-11,13,15-16,18-20,27H,5-9,12,14H2,1-4H3,(H,29,32)(H,30,33)(H,35,36)/t16-,18+,19?,20?/m1/s1.
What are the key properties of (3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid has a molecular weight of 502.62 g/mol, XLogP of 0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68556582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).