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

C29H37Cl3N4O4S — CID 69361734

IUPACN-[(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
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cc(Cl)cc(Cl)c2)cc(N2CCCS2(O)O)c1.Cl
InChIInChI=1S/C29H36Cl2N4O4S.ClH/c1-2-33-25-14-22(15-26(17-25)35-9-6-10-40(35,38)39)29(37)34-27(13-20-7-4-3-5-8-20)28(36)19-32-18-21-11-23(30)16-24(31)12-21;/h3-5,7-8,11-12,14-17,27-28,32-33,36,38-39H,2,6,9-10,13,18-19H2,1H3,(H,34,37);1H/t27-,28-;/m0./s1
InChIKeyGQISNVWXPFHWBH-DHBRAOIWSA-N
MW644.07 g/mol
LogP6.21
Rot. Bonds12

About 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

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 (PubChem CID 69361734) has the molecular formula C29H37Cl3N4O4S and a molecular weight of 644.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID69361734
Molecular FormulaC29H37Cl3N4O4S
Molecular Weight644.07 g/mol
Exact Mass642.16
IUPAC NameN-[(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
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cc(Cl)cc(Cl)c2)cc(N2CCCS2(O)O)c1.Cl
InChIInChI=1S/C29H36Cl2N4O4S.ClH/c1-2-33-25-14-22(15-26(17-25)35-9-6-10-40(35,38)39)29(37)34-27(13-20-7-4-3-5-8-20)28(36)19-32-18-21-11-23(30)16-24(31)12-21;/h3-5,7-8,11-12,14-17,27-28,32-33,36,38-39H,2,6,9-10,13,18-19H2,1H3,(H,34,37);1H/t27-,28-;/m0./s1
InChIKeyGQISNVWXPFHWBH-DHBRAOIWSA-N
XLogP6.21
TPSA117.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.07
LogP ≤ 56.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]benzoic acid
CID 69359249
N-[(2S,3S)-4-[2-(3-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
CID 69358257
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride
CID 69356736
N-[(2S,3S)-4-[2-(2-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride
CID 69358670
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 69358367
N-[(2S,3R)-4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
CID 69359557
N-[(2S,3S)-4-[2-(2-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
CID 69358671
N-[(2S,3R)-4-[2-(2,4-dichlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
CID 69360434
3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide;hydrochloride
CID 69359898
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
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 69358013
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylcyclopropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide;hydrochloride
CID 69356688

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cc(Cl)cc(Cl)c2)cc(N2CCCS2(O)O)c1.Cl.
What is the InChIKey of 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?
The InChIKey is GQISNVWXPFHWBH-DHBRAOIWSA-N. The full InChI is InChI=1S/C29H36Cl2N4O4S.ClH/c1-2-33-25-14-22(15-26(17-25)35-9-6-10-40(35,38)39)29(37)34-27(13-20-7-4-3-5-8-20)28(36)19-32-18-21-11-23(30)16-24(31)12-21;/h3-5,7-8,11-12,14-17,27-28,32-33,36,38-39H,2,6,9-10,13,18-19H2,1H3,(H,34,37);1H/t27-,28-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 644.07 g/mol, XLogP of 6.21, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69361734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).