(2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide

C37H41Cl2N5O2 — CID 59727975

IUPAC(2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide
SMILESCC1(C)[C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)C[C@@H]1c1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H41Cl2N5O2/c1-37(2)26(20-35(45)42-33(18-24-10-5-3-6-11-24)36(46)41-27-13-7-4-8-14-27)19-29(37)34-22-32(25-12-9-17-40-23-25)43-44(34)28-15-16-30(38)31(39)21-28/h3,5-6,9-12,15-17,21-23,26-27,29,33H,4,7-8,13-14,18-20H2,1-2H3,(H,41,46)(H,42,45)/t26-,29-,33+/m1/s1
InChIKeyGZUXIIQLYVUMNR-RZZNCETPSA-N
MW658.67 g/mol
LogP7.94
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 59727975) has the molecular formula C37H41Cl2N5O2 and a molecular weight of 658.67 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide
PubChem CID59727975
Molecular FormulaC37H41Cl2N5O2
Molecular Weight658.67 g/mol
Exact Mass657.26
IUPAC Name(2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide
SMILESCC1(C)[C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)C[C@@H]1c1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H41Cl2N5O2/c1-37(2)26(20-35(45)42-33(18-24-10-5-3-6-11-24)36(46)41-27-13-7-4-8-14-27)19-29(37)34-22-32(25-12-9-17-40-23-25)43-44(34)28-15-16-30(38)31(39)21-28/h3,5-6,9-12,15-17,21-23,26-27,29,33H,4,7-8,13-14,18-20H2,1-2H3,(H,41,46)(H,42,45)/t26-,29-,33+/m1/s1
InChIKeyGZUXIIQLYVUMNR-RZZNCETPSA-N
XLogP7.94
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.67
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide (CID 59727975) is (2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide is CC1(C)[C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)C[C@@H]1c1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is GZUXIIQLYVUMNR-RZZNCETPSA-N. The full InChI is InChI=1S/C37H41Cl2N5O2/c1-37(2)26(20-35(45)42-33(18-24-10-5-3-6-11-24)36(46)41-27-13-7-4-8-14-27)19-29(37)34-22-32(25-12-9-17-40-23-25)43-44(34)28-15-16-30(38)31(39)21-28/h3,5-6,9-12,15-17,21-23,26-27,29,33H,4,7-8,13-14,18-20H2,1-2H3,(H,41,46)(H,42,45)/t26-,29-,33+/m1/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide?
(2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 658.67 g/mol, XLogP of 7.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 59727975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).