methyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate

C35H37ClF3N7O6 — CID 159765693

IUPACmethyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate
SMILESCOC(=O)[C@H](CCC(=O)C(=O)N[C@@H]1C[C@@H]2CC[C@H]1C2)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C35H37ClF3N7O6/c1-51-30(50)25(12-13-27(47)29(49)42-26-17-19-2-3-21(26)16-19)41-28(48)20-4-10-24(11-5-20)40-31-43-32(45-33(44-31)52-18-35(37,38)39)46-34(14-15-34)22-6-8-23(36)9-7-22/h4-11,19,21,25-26H,2-3,12-18H2,1H3,(H,41,48)(H,42,49)(H2,40,43,44,45,46)/t19-,21+,25+,26-/m1/s1
InChIKeyNFLSQGPBCKTDBY-VATQIIOYSA-N
MW744.17 g/mol
LogP5.24
Rot. Bonds15

About methyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate

methyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate (PubChem CID 159765693) has the molecular formula C35H37ClF3N7O6 and a molecular weight of 744.17 g/mol. Its IUPAC name is methyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate
PubChem CID159765693
Molecular FormulaC35H37ClF3N7O6
Molecular Weight744.17 g/mol
Exact Mass743.24
IUPAC Namemethyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate
SMILESCOC(=O)[C@H](CCC(=O)C(=O)N[C@@H]1C[C@@H]2CC[C@H]1C2)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C35H37ClF3N7O6/c1-51-30(50)25(12-13-27(47)29(49)42-26-17-19-2-3-21(26)16-19)41-28(48)20-4-10-24(11-5-20)40-31-43-32(45-33(44-31)52-18-35(37,38)39)46-34(14-15-34)22-6-8-23(36)9-7-22/h4-11,19,21,25-26H,2-3,12-18H2,1H3,(H,41,48)(H,42,49)(H2,40,43,44,45,46)/t19-,21+,25+,26-/m1/s1
InChIKeyNFLSQGPBCKTDBY-VATQIIOYSA-N
XLogP5.24
TPSA173.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.17
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate?
The IUPAC name of methyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate (CID 159765693) is methyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate.
What is the SMILES notation for methyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate?
The canonical SMILES for methyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate is COC(=O)[C@H](CCC(=O)C(=O)N[C@@H]1C[C@@H]2CC[C@H]1C2)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of methyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate?
The InChIKey is NFLSQGPBCKTDBY-VATQIIOYSA-N. The full InChI is InChI=1S/C35H37ClF3N7O6/c1-51-30(50)25(12-13-27(47)29(49)42-26-17-19-2-3-21(26)16-19)41-28(48)20-4-10-24(11-5-20)40-31-43-32(45-33(44-31)52-18-35(37,38)39)46-34(14-15-34)22-6-8-23(36)9-7-22/h4-11,19,21,25-26H,2-3,12-18H2,1H3,(H,41,48)(H,42,49)(H2,40,43,44,45,46)/t19-,21+,25+,26-/m1/s1.
What are the key properties of methyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate?
methyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate has a molecular weight of 744.17 g/mol, XLogP of 5.24, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-5,6-dioxohexanoate is sourced from PubChem (CID 159765693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).