methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate

C32H42F3N5O8S — CID 175994368

IUPACmethyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate
SMILESCCC(C(=O)Nc1sc(C(=O)NCCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c(C)c1C(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H42F3N5O8S/c1-9-21(19-10-12-20(13-11-19)32(33,34)35)26(43)40-28-22(29(45)47-8)16(2)23(49-28)27(44)37-15-14-36-24(41)17(3)38-25(42)18(4)39-30(46)48-31(5,6)7/h10-13,17-18,21H,9,14-15H2,1-8H3,(H,36,41)(H,37,44)(H,38,42)(H,39,46)(H,40,43)/t17-,18-,21?/m0/s1
InChIKeyOFGVPWNBUXSZQI-GAOSQQNJSA-N
MW713.78 g/mol
LogP4.26
Rot. Bonds13

About methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate

methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate (PubChem CID 175994368) has the molecular formula C32H42F3N5O8S and a molecular weight of 713.78 g/mol. Its IUPAC name is methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate
PubChem CID175994368
Molecular FormulaC32H42F3N5O8S
Molecular Weight713.78 g/mol
Exact Mass713.27
IUPAC Namemethyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate
SMILESCCC(C(=O)Nc1sc(C(=O)NCCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c(C)c1C(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H42F3N5O8S/c1-9-21(19-10-12-20(13-11-19)32(33,34)35)26(43)40-28-22(29(45)47-8)16(2)23(49-28)27(44)37-15-14-36-24(41)17(3)38-25(42)18(4)39-30(46)48-31(5,6)7/h10-13,17-18,21H,9,14-15H2,1-8H3,(H,36,41)(H,37,44)(H,38,42)(H,39,46)(H,40,43)/t17-,18-,21?/m0/s1
InChIKeyOFGVPWNBUXSZQI-GAOSQQNJSA-N
XLogP4.26
TPSA181.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.78
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethylcarbamoyl]thiophene-3-carboxylate
CID 170358546
methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate
CID 175994403
methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 170358530
2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate
CID 170358481
methyl 5-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 170358491
tert-butyl N-[1-[2-[(4-hydroxybenzoyl)amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 55869614
N-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]ethyl]-5-[2-(4-fluorophenyl)butanoylamino]-3,4-dimethylthiophene-2-carboxamide
CID 175994420
methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 170358472
dimethyl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5177463
tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate
CID 71685048
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate (CID 175994368) is methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate is CCC(C(=O)Nc1sc(C(=O)NCCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c(C)c1C(=O)OC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate?
The InChIKey is OFGVPWNBUXSZQI-GAOSQQNJSA-N. The full InChI is InChI=1S/C32H42F3N5O8S/c1-9-21(19-10-12-20(13-11-19)32(33,34)35)26(43)40-28-22(29(45)47-8)16(2)23(49-28)27(44)37-15-14-36-24(41)17(3)38-25(42)18(4)39-30(46)48-31(5,6)7/h10-13,17-18,21H,9,14-15H2,1-8H3,(H,36,41)(H,37,44)(H,38,42)(H,39,46)(H,40,43)/t17-,18-,21?/m0/s1.
What are the key properties of methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate?
methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate has a molecular weight of 713.78 g/mol, XLogP of 4.26, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 175994368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).