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

C33H38N6O3S — CID 162649023

IUPAC5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc3cccs3)cc2)cnn1-c1ccccc1
InChIInChI=1S/C33H38N6O3S/c34-30-28(22-37-39(30)26-10-5-2-6-11-26)32(41)35-20-24-13-16-25(17-14-24)31(40)38-29(18-15-23-8-3-1-4-9-23)33(42)36-21-27-12-7-19-43-27/h2,5-7,10-14,16-17,19,22-23,29H,1,3-4,8-9,15,18,20-21,34H2,(H,35,41)(H,36,42)(H,38,40)/t29-/m0/s1
InChIKeyIQRSUTGHFCSIML-LJAQVGFWSA-N
MW598.77 g/mol
LogP5.22
Rot. Bonds12

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

5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 162649023) has the molecular formula C33H38N6O3S and a molecular weight of 598.77 g/mol. Its IUPAC name is 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(thiophen-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-(thiophen-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID162649023
Molecular FormulaC33H38N6O3S
Molecular Weight598.77 g/mol
Exact Mass598.27
IUPAC Name5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc3cccs3)cc2)cnn1-c1ccccc1
InChIInChI=1S/C33H38N6O3S/c34-30-28(22-37-39(30)26-10-5-2-6-11-26)32(41)35-20-24-13-16-25(17-14-24)31(40)38-29(18-15-23-8-3-1-4-9-23)33(42)36-21-27-12-7-19-43-27/h2,5-7,10-14,16-17,19,22-23,29H,1,3-4,8-9,15,18,20-21,34H2,(H,35,41)(H,36,42)(H,38,40)/t29-/m0/s1
InChIKeyIQRSUTGHFCSIML-LJAQVGFWSA-N
XLogP5.22
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(thiophen-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-(thiophen-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-(thiophen-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (CID 162649023) is 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(thiophen-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-(thiophen-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-(thiophen-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)NCc3cccs3)cc2)cnn1-c1ccccc1.
What is the InChIKey of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is IQRSUTGHFCSIML-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38N6O3S/c34-30-28(22-37-39(30)26-10-5-2-6-11-26)32(41)35-20-24-13-16-25(17-14-24)31(40)38-29(18-15-23-8-3-1-4-9-23)33(42)36-21-27-12-7-19-43-27/h2,5-7,10-14,16-17,19,22-23,29H,1,3-4,8-9,15,18,20-21,34H2,(H,35,41)(H,36,42)(H,38,40)/t29-/m0/s1.
What are the key properties of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 598.77 g/mol, XLogP of 5.22, 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-(thiophen-2-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 162649023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).