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

C30H38N6O3 — CID 146019271

IUPAC5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-(ethylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIInChI=1S/C30H38N6O3/c1-2-32-30(39)26(18-15-21-9-5-3-6-10-21)35-28(37)23-16-13-22(14-17-23)19-33-29(38)25-20-34-36(27(25)31)24-11-7-4-8-12-24/h4,7-8,11-14,16-17,20-21,26H,2-3,5-6,9-10,15,18-19,31H2,1H3,(H,32,39)(H,33,38)(H,35,37)/t26-/m0/s1
InChIKeyWJTJZDOMFKCYEA-SANMLTNESA-N
MW530.67 g/mol
LogP3.98
Rot. Bonds11

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

5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-(ethylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 146019271) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-(ethylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-(ethylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID146019271
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Name5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-(ethylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIInChI=1S/C30H38N6O3/c1-2-32-30(39)26(18-15-21-9-5-3-6-10-21)35-28(37)23-16-13-22(14-17-23)19-33-29(38)25-20-34-36(27(25)31)24-11-7-4-8-12-24/h4,7-8,11-14,16-17,20-21,26H,2-3,5-6,9-10,15,18-19,31H2,1H3,(H,32,39)(H,33,38)(H,35,37)/t26-/m0/s1
InChIKeyWJTJZDOMFKCYEA-SANMLTNESA-N
XLogP3.98
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-(ethylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-(ethylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (CID 146019271) is 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-(ethylamino)-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-(ethylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-(ethylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1.
What is the InChIKey of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-(ethylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is WJTJZDOMFKCYEA-SANMLTNESA-N. The full InChI is InChI=1S/C30H38N6O3/c1-2-32-30(39)26(18-15-21-9-5-3-6-10-21)35-28(37)23-16-13-22(14-17-23)19-33-29(38)25-20-34-36(27(25)31)24-11-7-4-8-12-24/h4,7-8,11-14,16-17,20-21,26H,2-3,5-6,9-10,15,18-19,31H2,1H3,(H,32,39)(H,33,38)(H,35,37)/t26-/m0/s1.
What are the key properties of 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-(ethylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-(ethylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 3.98, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[4-[[(2S)-4-cyclohexyl-1-(ethylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 146019271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).