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

C28H27F3N6O6S2 — CID 88897966

IUPACmethyl (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
InChIInChI=1S/C28H27F3N6O6S2/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/h4-8,11,13,17,21H,2-3,9-10,12,14H2,1H3,(H,32,39)(H,34,40)(H,35,36,38)/t17-,21?/m0/s1
InChIKeyZFGSJSQCKDTZDI-PBVYKCSPSA-N
MW664.69 g/mol
LogP4.15
Rot. Bonds10

About 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

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 88897966) has the molecular formula C28H27F3N6O6S2 and a molecular weight of 664.69 g/mol. Its IUPAC name is 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 Namemethyl (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 CID88897966
Molecular FormulaC28H27F3N6O6S2
Molecular Weight664.69 g/mol
Exact Mass664.14
IUPAC Namemethyl (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
InChIInChI=1S/C28H27F3N6O6S2/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/h4-8,11,13,17,21H,2-3,9-10,12,14H2,1H3,(H,32,39)(H,34,40)(H,35,36,38)/t17-,21?/m0/s1
InChIKeyZFGSJSQCKDTZDI-PBVYKCSPSA-N
XLogP4.15
TPSA153.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.69
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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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Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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.
What is the InChIKey of 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 ZFGSJSQCKDTZDI-PBVYKCSPSA-N. The full InChI is InChI=1S/C28H27F3N6O6S2/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/h4-8,11,13,17,21H,2-3,9-10,12,14H2,1H3,(H,32,39)(H,34,40)(H,35,36,38)/t17-,21?/m0/s1.
What are the key properties of 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?
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 664.69 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 88897966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).