(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid

C21H32N4O3 — CID 90269503

IUPAC(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid
SMILESC=C(N[C@H](C(=O)O)C(C)(C)CC)C(NC(=O)c1cnccn1)C1CCCCC1
InChIInChI=1S/C21H32N4O3/c1-5-21(3,4)18(20(27)28)24-14(2)17(15-9-7-6-8-10-15)25-19(26)16-13-22-11-12-23-16/h11-13,15,17-18,24H,2,5-10H2,1,3-4H3,(H,25,26)(H,27,28)/t17?,18-/m1/s1
InChIKeyIVOCFWXFSMMVIG-QRWMCTBCSA-N
MW388.51 g/mol
LogP3.15
Rot. Bonds9

About (2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid

(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid (PubChem CID 90269503) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid
PubChem CID90269503
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid
SMILESC=C(N[C@H](C(=O)O)C(C)(C)CC)C(NC(=O)c1cnccn1)C1CCCCC1
InChIInChI=1S/C21H32N4O3/c1-5-21(3,4)18(20(27)28)24-14(2)17(15-9-7-6-8-10-15)25-19(26)16-13-22-11-12-23-16/h11-13,15,17-18,24H,2,5-10H2,1,3-4H3,(H,25,26)(H,27,28)/t17?,18-/m1/s1
InChIKeyIVOCFWXFSMMVIG-QRWMCTBCSA-N
XLogP3.15
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic 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,4S)-4-tert-butyl-1-cyclohexyl-5-hydroxy-2-oxohex-5-enyl]pyrazine-2-carboxamide
CID 159024590
(3S)-2-[(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3-methoxy-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 90269559
2-cyclopropyl-2-(pyrazine-2-carbonylamino)acetic acid
CID 62695126
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
3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid
CID 16770561
(2S)-3-cyclobutyl-2-(pyrazine-2-carbonylamino)propanoic acid
CID 162739047
(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
(3R,4R)-4-[[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]pyrrolidine-3-carboxylic acid
CID 68556582
1-[(4-chlorophenyl)methyl]-4-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]piperazine-2-carboxylic acid
CID 66877105
2-cyclohexyl-2-[(5-methylpyrazine-2-carbonyl)amino]acetic acid
CID 61014498

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid?
The IUPAC name of (2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid (CID 90269503) is (2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid.
What is the SMILES notation for (2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid?
The canonical SMILES for (2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid is C=C(N[C@H](C(=O)O)C(C)(C)CC)C(NC(=O)c1cnccn1)C1CCCCC1.
What is the InChIKey of (2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid?
The InChIKey is IVOCFWXFSMMVIG-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-5-21(3,4)18(20(27)28)24-14(2)17(15-9-7-6-8-10-15)25-19(26)16-13-22-11-12-23-16/h11-13,15,17-18,24H,2,5-10H2,1,3-4H3,(H,25,26)(H,27,28)/t17?,18-/m1/s1.
What are the key properties of (2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid?
(2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid has a molecular weight of 388.51 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-cyclohexyl-3-(pyrazine-2-carbonylamino)prop-1-en-2-yl]amino]-3,3-dimethylpentanoic acid is sourced from PubChem (CID 90269503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).