5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

C34H45N7O5S — CID 155803661

IUPAC5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCS(=O)(=O)N1CCC[C@@H](NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3N)cc2)C1
InChIInChI=1S/C34H45N7O5S/c1-47(45,46)40-20-8-11-27(23-40)38-34(44)30(19-16-24-9-4-2-5-10-24)39-32(42)26-17-14-25(15-18-26)21-36-33(43)29-22-37-41(31(29)35)28-12-6-3-7-13-28/h3,6-7,12-15,17-18,22,24,27,30H,2,4-5,8-11,16,19-21,23,35H2,1H3,(H,36,43)(H,38,44)(H,39,42)/t27-,30+/m1/s1
InChIKeyGODYJVJUBKYVOU-OFSOJUDTSA-N
MW663.85 g/mol
LogP3.38
Rot. Bonds12

About 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 155803661) has the molecular formula C34H45N7O5S and a molecular weight of 663.85 g/mol. Its IUPAC name is 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID155803661
Molecular FormulaC34H45N7O5S
Molecular Weight663.85 g/mol
Exact Mass663.32
IUPAC Name5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCS(=O)(=O)N1CCC[C@@H](NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3N)cc2)C1
InChIInChI=1S/C34H45N7O5S/c1-47(45,46)40-20-8-11-27(23-40)38-34(44)30(19-16-24-9-4-2-5-10-24)39-32(42)26-17-14-25(15-18-26)21-36-33(43)29-22-37-41(31(29)35)28-12-6-3-7-13-28/h3,6-7,12-15,17-18,22,24,27,30H,2,4-5,8-11,16,19-21,23,35H2,1H3,(H,36,43)(H,38,44)(H,39,42)/t27-,30+/m1/s1
InChIKeyGODYJVJUBKYVOU-OFSOJUDTSA-N
XLogP3.38
TPSA168.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.85
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide with MolForge

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Related Compounds

SR-318
CID 139030333
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994863
5-amino-N-((4-(((2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl)carbamoyl)phenyl)methyl)-1-phenylpyrazole-4-carboxamide
CID 121232441
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994397
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994398
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994399
5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994400
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994864
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 146019271
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 146675161
5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 155803663
5-amino-N-(5-(cyclopropylcarbamoyl)-2-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 11188019

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (CID 155803661) is 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is CS(=O)(=O)N1CCC[C@@H](NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3N)cc2)C1.
What is the InChIKey of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is GODYJVJUBKYVOU-OFSOJUDTSA-N. The full InChI is InChI=1S/C34H45N7O5S/c1-47(45,46)40-20-8-11-27(23-40)38-34(44)30(19-16-24-9-4-2-5-10-24)39-32(42)26-17-14-25(15-18-26)21-36-33(43)29-22-37-41(31(29)35)28-12-6-3-7-13-28/h3,6-7,12-15,17-18,22,24,27,30H,2,4-5,8-11,16,19-21,23,35H2,1H3,(H,36,43)(H,38,44)(H,39,42)/t27-,30+/m1/s1.
What are the key properties of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 663.85 g/mol, XLogP of 3.38, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 155803661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).