methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate

C30H27ClF3N7O7 — CID 90304413

IUPACmethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate
SMILESCOC(=O)[C@H](CNc1c(OC)c(=O)c1=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C30H27ClF3N7O7/c1-46-23-20(21(42)22(23)43)35-13-19(25(45)47-2)37-24(44)15-3-9-18(10-4-15)36-26-38-27(40-28(39-26)48-14-30(32,33)34)41-29(11-12-29)16-5-7-17(31)8-6-16/h3-10,19,35H,11-14H2,1-2H3,(H,37,44)(H2,36,38,39,40,41)/t19-/m0/s1
InChIKeyOXACZHMIVGXSBX-IBGZPJMESA-N
MW690.03 g/mol
LogP3.30
Rot. Bonds14

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]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate

methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate (PubChem CID 90304413) has the molecular formula C30H27ClF3N7O7 and a molecular weight of 690.03 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]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate.

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]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate
PubChem CID90304413
Molecular FormulaC30H27ClF3N7O7
Molecular Weight690.03 g/mol
Exact Mass689.16
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]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate
SMILESCOC(=O)[C@H](CNc1c(OC)c(=O)c1=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C30H27ClF3N7O7/c1-46-23-20(21(42)22(23)43)35-13-19(25(45)47-2)37-24(44)15-3-9-18(10-4-15)36-26-38-27(40-28(39-26)48-14-30(32,33)34)41-29(11-12-29)16-5-7-17(31)8-6-16/h3-10,19,35H,11-14H2,1-2H3,(H,37,44)(H2,36,38,39,40,41)/t19-/m0/s1
InChIKeyOXACZHMIVGXSBX-IBGZPJMESA-N
XLogP3.30
TPSA182.76 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.03
LogP ≤ 53.30
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]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate 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]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate?
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]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate (CID 90304413) 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]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate.
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]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate?
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]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate is COC(=O)[C@H](CNc1c(OC)c(=O)c1=O)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]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate?
The InChIKey is OXACZHMIVGXSBX-IBGZPJMESA-N. The full InChI is InChI=1S/C30H27ClF3N7O7/c1-46-23-20(21(42)22(23)43)35-13-19(25(45)47-2)37-24(44)15-3-9-18(10-4-15)36-26-38-27(40-28(39-26)48-14-30(32,33)34)41-29(11-12-29)16-5-7-17(31)8-6-16/h3-10,19,35H,11-14H2,1-2H3,(H,37,44)(H2,36,38,39,40,41)/t19-/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]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate?
methyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate has a molecular weight of 690.03 g/mol, XLogP of 3.30, 14 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]-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]propanoate is sourced from PubChem (CID 90304413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).