5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C41H38F6N6O9S2 — CID 159418257

IUPAC5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.O=C(NCc1cccc2[nH]ccc12)c1cc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C25H27F3N4O6S.C16H11F3N2O3S/c1-24(2,3)38-23(36)31-12-17(22(35)37-4)32-21(34)19-15(25(26,27)28)10-18(39-19)20(33)30-11-13-6-5-7-16-14(13)8-9-29-16;17-16(18,19)10-6-12(25-13(10)15(23)24)14(22)21-7-8-2-1-3-11-9(8)4-5-20-11/h5-10,17,29H,11-12H2,1-4H3,(H,30,33)(H,31,36)(H,32,34);1-6,20H,7H2,(H,21,22)(H,23,24)/t17-;/m0./s1
InChIKeyLPKZOJKXBUHXDR-LMOVPXPDSA-N
MW936.91 g/mol
LogP7.85
Rot. Bonds12

About 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 159418257) has the molecular formula C41H38F6N6O9S2 and a molecular weight of 936.91 g/mol. Its IUPAC name is 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID159418257
Molecular FormulaC41H38F6N6O9S2
Molecular Weight936.91 g/mol
Exact Mass936.20
IUPAC Name5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.O=C(NCc1cccc2[nH]ccc12)c1cc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C25H27F3N4O6S.C16H11F3N2O3S/c1-24(2,3)38-23(36)31-12-17(22(35)37-4)32-21(34)19-15(25(26,27)28)10-18(39-19)20(33)30-11-13-6-5-7-16-14(13)8-9-29-16;17-16(18,19)10-6-12(25-13(10)15(23)24)14(22)21-7-8-2-1-3-11-9(8)4-5-20-11/h5-10,17,29H,11-12H2,1-4H3,(H,30,33)(H,31,36)(H,32,34);1-6,20H,7H2,(H,21,22)(H,23,24)/t17-;/m0./s1
InChIKeyLPKZOJKXBUHXDR-LMOVPXPDSA-N
XLogP7.85
TPSA220.81 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.91
LogP ≤ 57.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

(S)-2-({5-[(1H-Indol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carbonyl}-amino)-3-[(thiophene-2-carbonyl)-amino]-propionic acid
CID 60202699
2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 68226708
(S)-3-tert-Butoxycarbonylamino-2-({5-[(1H-indol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carbonyl}-amino)-propionic acid methyl ester
CID 68226769
methyl 2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68226770
5-[(1H-Indol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carboxylic acid
CID 68226796
(S)-2-([5-[(1H-Indol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carbonyl]-amino)-3-[(thiophene-2-carbonyl)-amino]-propionic acid methyl ester
CID 68226934
methyl 2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 68226935
methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate
CID 68271185
methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate
CID 77447428
(S)-3-Amino-2-({5-[(1H-indol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carbonyl}-amino)-propionic acid methyl ester trifluoro-acetic acid salt
CID 86671259
(2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 158053847
methyl (2S)-3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 158736003

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 159418257) is 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.O=C(NCc1cccc2[nH]ccc12)c1cc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LPKZOJKXBUHXDR-LMOVPXPDSA-N. The full InChI is InChI=1S/C25H27F3N4O6S.C16H11F3N2O3S/c1-24(2,3)38-23(36)31-12-17(22(35)37-4)32-21(34)19-15(25(26,27)28)10-18(39-19)20(33)30-11-13-6-5-7-16-14(13)8-9-29-16;17-16(18,19)10-6-12(25-13(10)15(23)24)14(22)21-7-8-2-1-3-11-9(8)4-5-20-11/h5-10,17,29H,11-12H2,1-4H3,(H,30,33)(H,31,36)(H,32,34);1-6,20H,7H2,(H,21,22)(H,23,24)/t17-;/m0./s1.
What are the key properties of 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 936.91 g/mol, XLogP of 7.85, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 159418257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).