3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride

C34H43ClF3N3O4S — CID 69360880

IUPAC3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride
SMILESCl.O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1)c1cc(C2CCCC2)cc(N2CCCCS2(O)O)c1
InChIInChI=1S/C34H42F3N3O4S.ClH/c35-34(36,37)29-14-8-11-25(17-29)22-38-23-32(41)31(18-24-9-2-1-3-10-24)39-33(42)28-19-27(26-12-4-5-13-26)20-30(21-28)40-15-6-7-16-45(40,43)44;/h1-3,8-11,14,17,19-21,26,31-32,38,41,43-44H,4-7,12-13,15-16,18,22-23H2,(H,39,42);1H/t31-,32-;/m0./s1
InChIKeyLPAWWDQQYZJQNB-UEMXOEKYSA-N
MW682.25 g/mol
LogP7.54
Rot. Bonds11

About 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride

3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride (PubChem CID 69360880) has the molecular formula C34H43ClF3N3O4S and a molecular weight of 682.25 g/mol. Its IUPAC name is 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride
PubChem CID69360880
Molecular FormulaC34H43ClF3N3O4S
Molecular Weight682.25 g/mol
Exact Mass681.26
IUPAC Name3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride
SMILESCl.O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1)c1cc(C2CCCC2)cc(N2CCCCS2(O)O)c1
InChIInChI=1S/C34H42F3N3O4S.ClH/c35-34(36,37)29-14-8-11-25(17-29)22-38-23-32(41)31(18-24-9-2-1-3-10-24)39-33(42)28-19-27(26-12-4-5-13-26)20-30(21-28)40-15-6-7-16-45(40,43)44;/h1-3,8-11,14,17,19-21,26,31-32,38,41,43-44H,4-7,12-13,15-16,18,22-23H2,(H,39,42);1H/t31-,32-;/m0./s1
InChIKeyLPAWWDQQYZJQNB-UEMXOEKYSA-N
XLogP7.54
TPSA105.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.25
LogP ≤ 57.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)benzamide;hydrochloride
CID 87797991
3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 69360415
3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide
CID 69359878
5-(1,1-dioxothiazinan-2-yl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 129054433
3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 24794397
3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide
CID 44527472
3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride
CID 69358188
3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid
CID 69359249
3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide
CID 69357265
3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
CID 69358066
7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1H-indole-5-carboxamide
CID 69357362
3-[(2R)-2-benzylpyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 56847057

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride?
The IUPAC name of 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride (CID 69360880) is 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride?
The canonical SMILES for 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride is Cl.O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1)c1cc(C2CCCC2)cc(N2CCCCS2(O)O)c1.
What is the InChIKey of 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride?
The InChIKey is LPAWWDQQYZJQNB-UEMXOEKYSA-N. The full InChI is InChI=1S/C34H42F3N3O4S.ClH/c35-34(36,37)29-14-8-11-25(17-29)22-38-23-32(41)31(18-24-9-2-1-3-10-24)39-33(42)28-19-27(26-12-4-5-13-26)20-30(21-28)40-15-6-7-16-45(40,43)44;/h1-3,8-11,14,17,19-21,26,31-32,38,41,43-44H,4-7,12-13,15-16,18,22-23H2,(H,39,42);1H/t31-,32-;/m0./s1.
What are the key properties of 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride?
3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride has a molecular weight of 682.25 g/mol, XLogP of 7.54, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 69360880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).