(2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

C50H44F6N12O11S4 — CID 158926581

IUPAC(2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1sc(NC(=O)Cc2cccc3c2cnn3C2CCCCO2)nc1C(F)(F)F.O=C(Cc1cccc2[nH]ncc12)Nc1nc(C(F)(F)F)c(C(=O)N[C@@H](CNC(=O)c2cccs2)C(=O)O)s1
InChIInChI=1S/C28H27F3N6O6S2.C22H17F3N6O5S2/c1-42-26(41)17(14-32-24(39)19-8-5-11-44-19)34-25(40)22-23(28(29,30)31)36-27(45-22)35-20(38)12-15-6-4-7-18-16(15)13-33-37(18)21-9-2-3-10-43-21;23-22(24,25)17-16(19(34)28-13(20(35)36)9-26-18(33)14-5-2-6-37-14)38-21(30-17)29-15(32)7-10-3-1-4-12-11(10)8-27-31-12/h4-8,11,13,17,21H,2-3,9-10,12,14H2,1H3,(H,32,39)(H,34,40)(H,35,36,38);1-6,8,13H,7,9H2,(H,26,33)(H,27,31)(H,28,34)(H,35,36)(H,29,30,32)/t17-,21?;13-/m00/s1
InChIKeyJINFNIJBLZTPQM-HZTQRNHHSA-N
MW1231.23 g/mol
LogP7.05
Rot. Bonds19

About (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

(2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 158926581) has the molecular formula C50H44F6N12O11S4 and a molecular weight of 1231.23 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
PubChem CID158926581
Molecular FormulaC50H44F6N12O11S4
Molecular Weight1231.23 g/mol
Exact Mass1230.20
IUPAC Name(2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1sc(NC(=O)Cc2cccc3c2cnn3C2CCCCO2)nc1C(F)(F)F.O=C(Cc1cccc2[nH]ncc12)Nc1nc(C(F)(F)F)c(C(=O)N[C@@H](CNC(=O)c2cccs2)C(=O)O)s1
InChIInChI=1S/C28H27F3N6O6S2.C22H17F3N6O5S2/c1-42-26(41)17(14-32-24(39)19-8-5-11-44-19)34-25(40)22-23(28(29,30)31)36-27(45-22)35-20(38)12-15-6-4-7-18-16(15)13-33-37(18)21-9-2-3-10-43-21;23-22(24,25)17-16(19(34)28-13(20(35)36)9-26-18(33)14-5-2-6-37-14)38-21(30-17)29-15(32)7-10-3-1-4-12-11(10)8-27-31-12/h4-8,11,13,17,21H,2-3,9-10,12,14H2,1H3,(H,32,39)(H,34,40)(H,35,36,38);1-6,8,13H,7,9H2,(H,26,33)(H,27,31)(H,28,34)(H,35,36)(H,29,30,32)/t17-,21?;13-/m00/s1
InChIKeyJINFNIJBLZTPQM-HZTQRNHHSA-N
XLogP7.05
TPSA319.71 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001231.23
LogP ≤ 57.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate with MolForge

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Related Compounds

(2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 60202689
2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 72681911
3-ethoxypropyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 88897918
3-ethoxypropyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 88897919
methyl 2-[[2-[[2-[1-[(2S)-oxan-2-yl]indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 88897965
methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 88897966
Methyl 2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 88897967
methyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 88898030
methyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 88898031
2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid
CID 123397441
ethane;formic acid;2-[[2-(1H-indazol-4-yl)acetyl]amino]-N-[1-(thiophene-2-carbonylamino)propan-2-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 144439755
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2-[1-(oxan-2-yl)indazol-4-yl]acetic acid
CID 160252045

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (CID 158926581) is (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1sc(NC(=O)Cc2cccc3c2cnn3C2CCCCO2)nc1C(F)(F)F.O=C(Cc1cccc2[nH]ncc12)Nc1nc(C(F)(F)F)c(C(=O)N[C@@H](CNC(=O)c2cccs2)C(=O)O)s1.
What is the InChIKey of (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is JINFNIJBLZTPQM-HZTQRNHHSA-N. The full InChI is InChI=1S/C28H27F3N6O6S2.C22H17F3N6O5S2/c1-42-26(41)17(14-32-24(39)19-8-5-11-44-19)34-25(40)22-23(28(29,30)31)36-27(45-22)35-20(38)12-15-6-4-7-18-16(15)13-33-37(18)21-9-2-3-10-43-21;23-22(24,25)17-16(19(34)28-13(20(35)36)9-26-18(33)14-5-2-6-37-14)38-21(30-17)29-15(32)7-10-3-1-4-12-11(10)8-27-31-12/h4-8,11,13,17,21H,2-3,9-10,12,14H2,1H3,(H,32,39)(H,34,40)(H,35,36,38);1-6,8,13H,7,9H2,(H,26,33)(H,27,31)(H,28,34)(H,35,36)(H,29,30,32)/t17-,21?;13-/m00/s1.
What are the key properties of (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
(2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 1231.23 g/mol, XLogP of 7.05, 19 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-[1-(oxan-2-yl)indazol-4-yl]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 158926581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).