3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride

C31H42ClN3O7S — CID 69359718

IUPAC3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride
SMILESCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cc(OC)cc(OC)c2)cc(N2CCCS2(O)O)c1.Cl
InChIInChI=1S/C31H41N3O7S.ClH/c1-4-41-28-17-24(16-25(18-28)34-11-8-12-42(34,37)38)31(36)33-29(15-22-9-6-5-7-10-22)30(35)21-32-20-23-13-26(39-2)19-27(14-23)40-3;/h5-7,9-10,13-14,16-19,29-30,32,35,37-38H,4,8,11-12,15,20-21H2,1-3H3,(H,33,36);1H/t29-,30+;/m0./s1
InChIKeyFZRBLTBFRNHSCB-XCCPJCIBSA-N
MW636.21 g/mol
LogP4.89
Rot. Bonds14

About 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride

3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride (PubChem CID 69359718) has the molecular formula C31H42ClN3O7S and a molecular weight of 636.21 g/mol. Its IUPAC name is 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride.

Molecular Properties

Compound Name3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride
PubChem CID69359718
Molecular FormulaC31H42ClN3O7S
Molecular Weight636.21 g/mol
Exact Mass635.24
IUPAC Name3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride
SMILESCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cc(OC)cc(OC)c2)cc(N2CCCS2(O)O)c1.Cl
InChIInChI=1S/C31H41N3O7S.ClH/c1-4-41-28-17-24(16-25(18-28)34-11-8-12-42(34,37)38)31(36)33-29(15-22-9-6-5-7-10-22)30(35)21-32-20-23-13-26(39-2)19-27(14-23)40-3;/h5-7,9-10,13-14,16-19,29-30,32,35,37-38H,4,8,11-12,15,20-21H2,1-3H3,(H,33,36);1H/t29-,30+;/m0./s1
InChIKeyFZRBLTBFRNHSCB-XCCPJCIBSA-N
XLogP4.89
TPSA132.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.21
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride with MolForge

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Related Compounds

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,3S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-ethoxybenzamide
CID 69360722
3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide
CID 69360577
N-[(2S,3S)-4-[(3,5-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide;hydrochloride
CID 69361734
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
4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide
CID 69358861
5-(1,1-dioxothiazinan-2-yl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44532986
4-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-6-carboxamide
CID 69359643
7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
CID 69356997
methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate
CID 69424485

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride?
The IUPAC name of 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride (CID 69359718) is 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride.
What is the SMILES notation for 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride?
The canonical SMILES for 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride is CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cc(OC)cc(OC)c2)cc(N2CCCS2(O)O)c1.Cl.
What is the InChIKey of 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride?
The InChIKey is FZRBLTBFRNHSCB-XCCPJCIBSA-N. The full InChI is InChI=1S/C31H41N3O7S.ClH/c1-4-41-28-17-24(16-25(18-28)34-11-8-12-42(34,37)38)31(36)33-29(15-22-9-6-5-7-10-22)30(35)21-32-20-23-13-26(39-2)19-27(14-23)40-3;/h5-7,9-10,13-14,16-19,29-30,32,35,37-38H,4,8,11-12,15,20-21H2,1-3H3,(H,33,36);1H/t29-,30+;/m0./s1.
What are the key properties of 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride?
3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride has a molecular weight of 636.21 g/mol, XLogP of 4.89, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethoxybenzamide;hydrochloride is sourced from PubChem (CID 69359718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).