methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate

C33H33ClF3N9O6 — CID 161153773

IUPACmethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate
SMILESCOC(=O)[C@H](CCNC(=O)C(=O)Cc1cncn1C)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C33H33ClF3N9O6/c1-46-18-38-16-23(46)15-25(47)27(49)39-14-11-24(28(50)51-2)41-26(48)19-3-9-22(10-4-19)40-29-42-30(44-31(43-29)52-17-33(35,36)37)45-32(12-13-32)20-5-7-21(34)8-6-20/h3-10,16,18,24H,11-15,17H2,1-2H3,(H,39,49)(H,41,48)(H2,40,42,43,44,45)/t24-/m0/s1
InChIKeyUPALGPLMNMCCRF-DEOSSOPVSA-N
MW744.13 g/mol
LogP3.63
Rot. Bonds16

About methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate

methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate (PubChem CID 161153773) has the molecular formula C33H33ClF3N9O6 and a molecular weight of 744.13 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate
PubChem CID161153773
Molecular FormulaC33H33ClF3N9O6
Molecular Weight744.13 g/mol
Exact Mass743.22
IUPAC Namemethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate
SMILESCOC(=O)[C@H](CCNC(=O)C(=O)Cc1cncn1C)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C33H33ClF3N9O6/c1-46-18-38-16-23(46)15-25(47)27(49)39-14-11-24(28(50)51-2)41-26(48)19-3-9-22(10-4-19)40-29-42-30(44-31(43-29)52-17-33(35,36)37)45-32(12-13-32)20-5-7-21(34)8-6-20/h3-10,16,18,24H,11-15,17H2,1-2H3,(H,39,49)(H,41,48)(H2,40,42,43,44,45)/t24-/m0/s1
InChIKeyUPALGPLMNMCCRF-DEOSSOPVSA-N
XLogP3.63
TPSA191.35 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.13
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate (CID 161153773) is methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate is COC(=O)[C@H](CCNC(=O)C(=O)Cc1cncn1C)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate?
The InChIKey is UPALGPLMNMCCRF-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H33ClF3N9O6/c1-46-18-38-16-23(46)15-25(47)27(49)39-14-11-24(28(50)51-2)41-26(48)19-3-9-22(10-4-19)40-29-42-30(44-31(43-29)52-17-33(35,36)37)45-32(12-13-32)20-5-7-21(34)8-6-20/h3-10,16,18,24H,11-15,17H2,1-2H3,(H,39,49)(H,41,48)(H2,40,42,43,44,45)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate?
methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate has a molecular weight of 744.13 g/mol, XLogP of 3.63, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[3-(3-methylimidazol-4-yl)-2-oxopropanoyl]amino]butanoate is sourced from PubChem (CID 161153773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).