N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide

C37H47N3O3 — CID 69359107

IUPACN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide
SMILESCCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)cc(N2CC(c3ccccc3)CCC2=O)c1
InChIInChI=1S/C37H47N3O3/c1-2-12-28-21-31(24-33(22-28)40-26-30(19-20-36(40)42)29-15-8-4-9-16-29)37(43)39-34(23-27-13-6-3-7-14-27)35(41)25-38-32-17-10-5-11-18-32/h3-4,6-9,13-16,21-22,24,30,32,34-35,38,41H,2,5,10-12,17-20,23,25-26H2,1H3,(H,39,43)/t30?,34-,35+/m0/s1
InChIKeyCEFOELNSPDOYFQ-NSAPJXRQSA-N
MW581.80 g/mol
LogP6.17
Rot. Bonds12

About N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide (PubChem CID 69359107) has the molecular formula C37H47N3O3 and a molecular weight of 581.80 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide
PubChem CID69359107
Molecular FormulaC37H47N3O3
Molecular Weight581.80 g/mol
Exact Mass581.36
IUPAC NameN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide
SMILESCCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)cc(N2CC(c3ccccc3)CCC2=O)c1
InChIInChI=1S/C37H47N3O3/c1-2-12-28-21-31(24-33(22-28)40-26-30(19-20-36(40)42)29-15-8-4-9-16-29)37(43)39-34(23-27-13-6-3-7-14-27)35(41)25-38-32-17-10-5-11-18-32/h3-4,6-9,13-16,21-22,24,30,32,34-35,38,41H,2,5,10-12,17-20,23,25-26H2,1H3,(H,39,43)/t30?,34-,35+/m0/s1
InChIKeyCEFOELNSPDOYFQ-NSAPJXRQSA-N
XLogP6.17
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3S)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69359074
N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide
CID 69424338
N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69360680
3-amino-N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69356617
1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69358672
3-[acetyl(propyl)amino]-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69359413
3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69358292
N-[4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 75030068
tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate
CID 69360074
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium
CID 44629592
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethyl)benzamide
CID 10031361
3-[acetyl(methyl)amino]-N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69358320

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide?
The IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide (CID 69359107) is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide.
What is the SMILES notation for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide?
The canonical SMILES for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide is CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)cc(N2CC(c3ccccc3)CCC2=O)c1.
What is the InChIKey of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide?
The InChIKey is CEFOELNSPDOYFQ-NSAPJXRQSA-N. The full InChI is InChI=1S/C37H47N3O3/c1-2-12-28-21-31(24-33(22-28)40-26-30(19-20-36(40)42)29-15-8-4-9-16-29)37(43)39-34(23-27-13-6-3-7-14-27)35(41)25-38-32-17-10-5-11-18-32/h3-4,6-9,13-16,21-22,24,30,32,34-35,38,41H,2,5,10-12,17-20,23,25-26H2,1H3,(H,39,43)/t30?,34-,35+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide?
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide has a molecular weight of 581.80 g/mol, XLogP of 6.17, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(2-oxo-5-phenylpiperidin-1-yl)-5-propylbenzamide is sourced from PubChem (CID 69359107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).