methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C39H43F3N4O6S2 — CID 71523119

IUPACmethyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc3cc[nH]c3c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H43F3N4O6S2/c1-38(2,3)20-22-46(54(50,51)28-16-15-25-19-21-43-29(25)23-28)30(24-47)31-17-18-32(53-31)35(39(40,41)42)45-36(48)34(44-37(49)52-4)33(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-19,21,23,30,33-35,43,47H,20,22,24H2,1-4H3,(H,44,49)(H,45,48)/t30-,34+,35-/m1/s1
InChIKeyJTXRIWGQXCHOMU-JHOVWCEZSA-N
MW784.92 g/mol
LogP7.67
Rot. Bonds14

About methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 71523119) has the molecular formula C39H43F3N4O6S2 and a molecular weight of 784.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID71523119
Molecular FormulaC39H43F3N4O6S2
Molecular Weight784.92 g/mol
Exact Mass784.26
IUPAC Namemethyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc3cc[nH]c3c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H43F3N4O6S2/c1-38(2,3)20-22-46(54(50,51)28-16-15-25-19-21-43-29(25)23-28)30(24-47)31-17-18-32(53-31)35(39(40,41)42)45-36(48)34(44-37(49)52-4)33(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-19,21,23,30,33-35,43,47H,20,22,24H2,1-4H3,(H,44,49)(H,45,48)/t30-,34+,35-/m1/s1
InChIKeyJTXRIWGQXCHOMU-JHOVWCEZSA-N
XLogP7.67
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.92
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71523518
methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 162075081
methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 86573770
methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71522786
methyl N-[(2S,5S)-5-[5-[1-[3,3-dimethylbutyl-[(6-methyl-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 159510792
methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate
CID 71522865
methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 153000806
methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 157161595
methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 86573720
methyl N-[1-[[[5-[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-cyclopropylmethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 78097258
methyl N-[(2S,5R)-5-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 158633863
methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate
CID 121441032

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 71523119) is methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc3cc[nH]c3c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is JTXRIWGQXCHOMU-JHOVWCEZSA-N. The full InChI is InChI=1S/C39H43F3N4O6S2/c1-38(2,3)20-22-46(54(50,51)28-16-15-25-19-21-43-29(25)23-28)30(24-47)31-17-18-32(53-31)35(39(40,41)42)45-36(48)34(44-37(49)52-4)33(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-19,21,23,30,33-35,43,47H,20,22,24H2,1-4H3,(H,44,49)(H,45,48)/t30-,34+,35-/m1/s1.
What are the key properties of methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 784.92 g/mol, XLogP of 7.67, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 71523119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).