methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate

C33H36F3N3O6S3 — CID 158934034

IUPACmethyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C[C@H](c1ccc([C@@H](CO)N(C(C)C)S(=O)(=O)c2ccc(N)s2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H36F3N3O6S3/c1-20(2)39(48(43,44)29-17-16-28(37)47-29)24(19-40)27-15-14-26(46-27)23(33(34,35)36)18-25(41)31(38-32(42)45-3)30(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,20,23-24,30-31,40H,18-19,37H2,1-3H3,(H,38,42)/t23-,24-,31-/m1/s1
InChIKeyJJKULYWBHBQYOB-OVMXQCPESA-N
MW723.86 g/mol
LogP6.69
Rot. Bonds14

About methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate

methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate (PubChem CID 158934034) has the molecular formula C33H36F3N3O6S3 and a molecular weight of 723.86 g/mol. Its IUPAC name is methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
PubChem CID158934034
Molecular FormulaC33H36F3N3O6S3
Molecular Weight723.86 g/mol
Exact Mass723.17
IUPAC Namemethyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C[C@H](c1ccc([C@@H](CO)N(C(C)C)S(=O)(=O)c2ccc(N)s2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H36F3N3O6S3/c1-20(2)39(48(43,44)29-17-16-28(37)47-29)24(19-40)27-15-14-26(46-27)23(33(34,35)36)18-25(41)31(38-32(42)45-3)30(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,20,23-24,30-31,40H,18-19,37H2,1-3H3,(H,38,42)/t23-,24-,31-/m1/s1
InChIKeyJJKULYWBHBQYOB-OVMXQCPESA-N
XLogP6.69
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.86
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate with MolForge

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Related Compounds

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,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,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,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-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 78097297
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-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate
CID 74434678
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
methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71523202
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate (CID 158934034) is methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate is COC(=O)N[C@H](C(=O)C[C@H](c1ccc([C@@H](CO)N(C(C)C)S(=O)(=O)c2ccc(N)s2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?
The InChIKey is JJKULYWBHBQYOB-OVMXQCPESA-N. The full InChI is InChI=1S/C33H36F3N3O6S3/c1-20(2)39(48(43,44)29-17-16-28(37)47-29)24(19-40)27-15-14-26(46-27)23(33(34,35)36)18-25(41)31(38-32(42)45-3)30(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,20,23-24,30-31,40H,18-19,37H2,1-3H3,(H,38,42)/t23-,24-,31-/m1/s1.
What are the key properties of methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?
methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate has a molecular weight of 723.86 g/mol, XLogP of 6.69, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 158934034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).