N-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

C32H50N6O4 — CID 143064059

IUPACN-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
SMILESCC(CC1CCC1)NC(=O)C1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C32H50N6O4/c1-20-16-25(29(40)35-21(2)17-22-10-9-11-22)38(19-20)31(42)27(32(3,4)5)37-30(41)26(23-12-7-6-8-13-23)36-28(39)24-18-33-14-15-34-24/h14-15,18,20-23,25-27H,6-13,16-17,19H2,1-5H3,(H,35,40)(H,36,39)(H,37,41)/t20-,21?,25?,26?,27-/m1/s1
InChIKeyWVZBBXJNQLCLHZ-HEIIJSLKSA-N
MW582.79 g/mol
LogP3.62
Rot. Bonds10

About N-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide

N-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 143064059) has the molecular formula C32H50N6O4 and a molecular weight of 582.79 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
PubChem CID143064059
Molecular FormulaC32H50N6O4
Molecular Weight582.79 g/mol
Exact Mass582.39
IUPAC NameN-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
SMILESCC(CC1CCC1)NC(=O)C1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C32H50N6O4/c1-20-16-25(29(40)35-21(2)17-22-10-9-11-22)38(19-20)31(42)27(32(3,4)5)37-30(41)26(23-12-7-6-8-13-23)36-28(39)24-18-33-14-15-34-24/h14-15,18,20-23,25-27H,6-13,16-17,19H2,1-5H3,(H,35,40)(H,36,39)(H,37,41)/t20-,21?,25?,26?,27-/m1/s1
InChIKeyWVZBBXJNQLCLHZ-HEIIJSLKSA-N
XLogP3.62
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.79
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(4S)-5,6-dioxodec-9-en-4-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 89057843
(2S,7S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-7-methylazocane-2-carboxamide
CID 71010384
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 143351764
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11377338
N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 59665660
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
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 143064191
(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
N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 24880732
(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
2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
CID 67395867
N-[(1S)-2-[[(2S)-1-[(3S)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 24881006

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (CID 143064059) is N-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is CC(CC1CCC1)NC(=O)C1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C.
What is the InChIKey of N-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?
The InChIKey is WVZBBXJNQLCLHZ-HEIIJSLKSA-N. The full InChI is InChI=1S/C32H50N6O4/c1-20-16-25(29(40)35-21(2)17-22-10-9-11-22)38(19-20)31(42)27(32(3,4)5)37-30(41)26(23-12-7-6-8-13-23)36-28(39)24-18-33-14-15-34-24/h14-15,18,20-23,25-27H,6-13,16-17,19H2,1-5H3,(H,35,40)(H,36,39)(H,37,41)/t20-,21?,25?,26?,27-/m1/s1.
What are the key properties of N-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide?
N-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 582.79 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[(4R)-2-(1-cyclobutylpropan-2-ylcarbamoyl)-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 143064059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).