(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

C49H40F6N8O10S4 — CID 158053847

IUPAC(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
SMILESCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.O=C(NC[C@H](NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F)C(=O)O)c1cccs1
InChIInChI=1S/C25H21F3N4O5S2.C24H19F3N4O5S2/c1-37-24(36)17(12-31-21(33)18-6-3-9-38-18)32-23(35)20-15(25(26,27)28)10-19(39-20)22(34)30-11-13-4-2-5-16-14(13)7-8-29-16;25-24(26,27)14-9-18(21(33)29-10-12-3-1-4-15-13(12)6-7-28-15)38-19(14)22(34)31-16(23(35)36)11-30-20(32)17-5-2-8-37-17/h2-10,17,29H,11-12H2,1H3,(H,30,34)(H,31,33)(H,32,35);1-9,16,28H,10-11H2,(H,29,33)(H,30,32)(H,31,34)(H,35,36)/t17-;16-/m00/s1
InChIKeyFJUMDYFEQDMEDX-KLTJRSTASA-N
MW1143.16 g/mol
LogP7.79
Rot. Bonds18

About (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

(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 (PubChem CID 158053847) has the molecular formula C49H40F6N8O10S4 and a molecular weight of 1143.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158053847
Molecular FormulaC49H40F6N8O10S4
Molecular Weight1143.16 g/mol
Exact Mass1142.17
IUPAC Name(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
SMILESCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.O=C(NC[C@H](NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F)C(=O)O)c1cccs1
InChIInChI=1S/C25H21F3N4O5S2.C24H19F3N4O5S2/c1-37-24(36)17(12-31-21(33)18-6-3-9-38-18)32-23(35)20-15(25(26,27)28)10-19(39-20)22(34)30-11-13-4-2-5-16-14(13)7-8-29-16;25-24(26,27)14-9-18(21(33)29-10-12-3-1-4-15-13(12)6-7-28-15)38-19(14)22(34)31-16(23(35)36)11-30-20(32)17-5-2-8-37-17/h2-10,17,29H,11-12H2,1H3,(H,30,34)(H,31,33)(H,32,35);1-9,16,28H,10-11H2,(H,29,33)(H,30,32)(H,31,34)(H,35,36)/t17-;16-/m00/s1
InChIKeyFJUMDYFEQDMEDX-KLTJRSTASA-N
XLogP7.79
TPSA269.78 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001143.16
LogP ≤ 57.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Related Compounds

N-(2-aminoethyl)-2-[3-[[2-(1H-indol-3-yl)ethyl-(4-thiophen-2-ylbutanoyl)amino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 21986929
3-[3-[[3-(1H-indol-3-yl)propanoyl-(2-thiophen-2-ylethyl)amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 21987181
(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
(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-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 157399702

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.O=C(NC[C@H](NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F)C(=O)O)c1cccs1.
What is the InChIKey of (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?
The InChIKey is FJUMDYFEQDMEDX-KLTJRSTASA-N. The full InChI is InChI=1S/C25H21F3N4O5S2.C24H19F3N4O5S2/c1-37-24(36)17(12-31-21(33)18-6-3-9-38-18)32-23(35)20-15(25(26,27)28)10-19(39-20)22(34)30-11-13-4-2-5-16-14(13)7-8-29-16;25-24(26,27)14-9-18(21(33)29-10-12-3-1-4-15-13(12)6-7-28-15)38-19(14)22(34)31-16(23(35)36)11-30-20(32)17-5-2-8-37-17/h2-10,17,29H,11-12H2,1H3,(H,30,34)(H,31,33)(H,32,35);1-9,16,28H,10-11H2,(H,29,33)(H,30,32)(H,31,34)(H,35,36)/t17-;16-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 1143.16 g/mol, XLogP of 7.79, 18 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158053847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).