(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide

C27H36F3N3O4S — CID 164615826

IUPAC(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H36F3N3O4S/c1-19(2)17-33(38(36,37)22-13-11-21(12-14-22)27(28,29)30)18-25(34)24(16-20-8-4-3-5-9-20)32-26(35)23-10-6-7-15-31-23/h3-5,8-9,11-14,19,23-25,31,34H,6-7,10,15-18H2,1-2H3,(H,32,35)/t23-,24-,25+/m0/s1
InChIKeyOOPMYMGFAOWOQE-CCDWMCETSA-N
MW555.66 g/mol
LogP3.58
Rot. Bonds11

About (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide

(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide (PubChem CID 164615826) has the molecular formula C27H36F3N3O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide
PubChem CID164615826
Molecular FormulaC27H36F3N3O4S
Molecular Weight555.66 g/mol
Exact Mass555.24
IUPAC Name(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H36F3N3O4S/c1-19(2)17-33(38(36,37)22-13-11-21(12-14-22)27(28,29)30)18-25(34)24(16-20-8-4-3-5-9-20)32-26(35)23-10-6-7-15-31-23/h3-5,8-9,11-14,19,23-25,31,34H,6-7,10,15-18H2,1-2H3,(H,32,35)/t23-,24-,25+/m0/s1
InChIKeyOOPMYMGFAOWOQE-CCDWMCETSA-N
XLogP3.58
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 513403
(2S)-6-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508601
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]hexanoic acid
CID 508609
(2S)-6-[[(2S)-2-hydroxy-3-phenyl-propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513411
(3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide
CID 164610668
(3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide
CID 164617175
N-{(5S)-2,2-difluoro-6-hydroxy-5-[{[4-(hydroxymethyl)phenyl]sulfonyl}(pentyl)amino]hexyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
CID 86708067
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[(2-phenylacetyl)amino]hexanoic acid
CID 513402
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(4-phenylbutanoylamino)hexanoic acid
CID 513404
N-[(1-{N-[(4-methylphenyl)sulfonyl]-L-leucyl}piperidin-4-yl)carbonyl]-L-phenylalanine
CID 16400179
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)nonanamide
CID 44270683
1-butyl-N-((1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-((R)-4-(m-tolylsulfonyl)piperazin-2-yl)propan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46888957

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide (CID 164615826) is (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide?
The InChIKey is OOPMYMGFAOWOQE-CCDWMCETSA-N. The full InChI is InChI=1S/C27H36F3N3O4S/c1-19(2)17-33(38(36,37)22-13-11-21(12-14-22)27(28,29)30)18-25(34)24(16-20-8-4-3-5-9-20)32-26(35)23-10-6-7-15-31-23/h3-5,8-9,11-14,19,23-25,31,34H,6-7,10,15-18H2,1-2H3,(H,32,35)/t23-,24-,25+/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide?
(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 164615826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).