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

C32H37F3N4O4S — CID 69357362

IUPAC7-(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
SMILESCCc1c[nH]c2c(N3CCCS3(O)O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C32H37F3N4O4S/c1-2-23-19-37-30-26(23)16-24(17-28(30)39-12-7-13-44(39,42)43)31(41)38-27(15-21-8-4-3-5-9-21)29(40)20-36-18-22-10-6-11-25(14-22)32(33,34)35/h3-6,8-11,14,16-17,19,27,29,36-37,40,42-43H,2,7,12-13,15,18,20H2,1H3,(H,38,41)/t27-,29+/m0/s1
InChIKeyHEMFUQYHBPPBJB-LMSSTIIKSA-N
MW630.73 g/mol
LogP6.12
Rot. Bonds11

About 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

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 (PubChem CID 69357362) has the molecular formula C32H37F3N4O4S and a molecular weight of 630.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID69357362
Molecular FormulaC32H37F3N4O4S
Molecular Weight630.73 g/mol
Exact Mass630.25
IUPAC Name7-(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
SMILESCCc1c[nH]c2c(N3CCCS3(O)O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C32H37F3N4O4S/c1-2-23-19-37-30-26(23)16-24(17-28(30)39-12-7-13-44(39,42)43)31(41)38-27(15-21-8-4-3-5-9-21)29(40)20-36-18-22-10-6-11-25(14-22)32(33,34)35/h3-6,8-11,14,16-17,19,27,29,36-37,40,42-43H,2,7,12-13,15,18,20H2,1H3,(H,38,41)/t27-,29+/m0/s1
InChIKeyHEMFUQYHBPPBJB-LMSSTIIKSA-N
XLogP6.12
TPSA120.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 56.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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
7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide
CID 69358374
3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide
CID 69359793
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-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide
CID 69358382
4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide
CID 69360840
4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide
CID 69360521
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-(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-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide
CID 69358827
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c[nH]c2c(N3CCCS3(O)O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 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?
The InChIKey is HEMFUQYHBPPBJB-LMSSTIIKSA-N. The full InChI is InChI=1S/C32H37F3N4O4S/c1-2-23-19-37-30-26(23)16-24(17-28(30)39-12-7-13-44(39,42)43)31(41)38-27(15-21-8-4-3-5-9-21)29(40)20-36-18-22-10-6-11-25(14-22)32(33,34)35/h3-6,8-11,14,16-17,19,27,29,36-37,40,42-43H,2,7,12-13,15,18,20H2,1H3,(H,38,41)/t27-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 630.73 g/mol, XLogP of 6.12, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69357362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).