5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

C34H39N7O3 — CID 162663125

IUPAC5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc3ccccn3)cc2)cnn1-c1ccccc1
InChIInChI=1S/C34H39N7O3/c35-31-29(23-39-41(31)28-12-5-2-6-13-28)33(43)37-21-25-14-17-26(18-15-25)32(42)40-30(19-16-24-9-3-1-4-10-24)34(44)38-22-27-11-7-8-20-36-27/h2,5-8,11-15,17-18,20,23-24,30H,1,3-4,9-10,16,19,21-22,35H2,(H,37,43)(H,38,44)(H,40,42)/t30-/m0/s1
InChIKeyQHPTXYRWAYRPMZ-PMERELPUSA-N
MW593.73 g/mol
LogP4.55
Rot. Bonds12

About 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 162663125) has the molecular formula C34H39N7O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID162663125
Molecular FormulaC34H39N7O3
Molecular Weight593.73 g/mol
Exact Mass593.31
IUPAC Name5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc3ccccn3)cc2)cnn1-c1ccccc1
InChIInChI=1S/C34H39N7O3/c35-31-29(23-39-41(31)28-12-5-2-6-13-28)33(43)37-21-25-14-17-26(18-15-25)32(42)40-30(19-16-24-9-3-1-4-10-24)34(44)38-22-27-11-7-8-20-36-27/h2,5-8,11-15,17-18,20,23-24,30H,1,3-4,9-10,16,19,21-22,35H2,(H,37,43)(H,38,44)(H,40,42)/t30-/m0/s1
InChIKeyQHPTXYRWAYRPMZ-PMERELPUSA-N
XLogP4.55
TPSA144.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (CID 162663125) is 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc3ccccn3)cc2)cnn1-c1ccccc1.
What is the InChIKey of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is QHPTXYRWAYRPMZ-PMERELPUSA-N. The full InChI is InChI=1S/C34H39N7O3/c35-31-29(23-39-41(31)28-12-5-2-6-13-28)33(43)37-21-25-14-17-26(18-15-25)32(42)40-30(19-16-24-9-3-1-4-10-24)34(44)38-22-27-11-7-8-20-36-27/h2,5-8,11-15,17-18,20,23-24,30H,1,3-4,9-10,16,19,21-22,35H2,(H,37,43)(H,38,44)(H,40,42)/t30-/m0/s1.
What are the key properties of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 593.73 g/mol, XLogP of 4.55, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 162663125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).