3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide

C31H45N3O5S — CID 69359878

IUPAC3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCOCC1)c1cc(C2CCCC2)cc(N2CCCCS2(O)O)c1
InChIInChI=1S/C31H45N3O5S/c35-30(22-32-27-12-15-39-16-13-27)29(18-23-8-2-1-3-9-23)33-31(36)26-19-25(24-10-4-5-11-24)20-28(21-26)34-14-6-7-17-40(34,37)38/h1-3,8-9,19-21,24,27,29-30,32,35,37-38H,4-7,10-18,22H2,(H,33,36)/t29-,30+/m0/s1
InChIKeyCPZOIFXGBODAOA-XZWHSSHBSA-N
MW571.78 g/mol
LogP5.08
Rot. Bonds10

About 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide

3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide (PubChem CID 69359878) has the molecular formula C31H45N3O5S and a molecular weight of 571.78 g/mol. Its IUPAC name is 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide
PubChem CID69359878
Molecular FormulaC31H45N3O5S
Molecular Weight571.78 g/mol
Exact Mass571.31
IUPAC Name3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCOCC1)c1cc(C2CCCC2)cc(N2CCCCS2(O)O)c1
InChIInChI=1S/C31H45N3O5S/c35-30(22-32-27-12-15-39-16-13-27)29(18-23-8-2-1-3-9-23)33-31(36)26-19-25(24-10-4-5-11-24)20-28(21-26)34-14-6-7-17-40(34,37)38/h1-3,8-9,19-21,24,27,29-30,32,35,37-38H,4-7,10-18,22H2,(H,33,36)/t29-,30+/m0/s1
InChIKeyCPZOIFXGBODAOA-XZWHSSHBSA-N
XLogP5.08
TPSA114.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.78
LogP ≤ 55.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
CID 69360428
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-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69359284
N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878946
N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
CID 69360008
N-[(2S,3R)-1-(4-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride
CID 69359248
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride
CID 69356736
3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide
CID 69359666
N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide
CID 69424338

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide?
The IUPAC name of 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide (CID 69359878) is 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCOCC1)c1cc(C2CCCC2)cc(N2CCCCS2(O)O)c1.
What is the InChIKey of 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide?
The InChIKey is CPZOIFXGBODAOA-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H45N3O5S/c35-30(22-32-27-12-15-39-16-13-27)29(18-23-8-2-1-3-9-23)33-31(36)26-19-25(24-10-4-5-11-24)20-28(21-26)34-14-6-7-17-40(34,37)38/h1-3,8-9,19-21,24,27,29-30,32,35,37-38H,4-7,10-18,22H2,(H,33,36)/t29-,30+/m0/s1.
What are the key properties of 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide?
3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide has a molecular weight of 571.78 g/mol, XLogP of 5.08, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 69359878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).