[(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium

C30H36ClF3N7O4+ — CID 77107052

IUPAC[(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium
SMILESC[N+](C)(C)CCCC[C@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O
InChIInChI=1S/C30H35ClF3N7O4/c1-41(2,3)17-5-4-6-23(25(43)44)36-24(42)19-7-13-22(14-8-19)35-26-37-27(39-28(38-26)45-18-30(32,33)34)40-29(15-16-29)20-9-11-21(31)12-10-20/h7-14,23H,4-6,15-18H2,1-3H3,(H3-,35,36,37,38,39,40,42,43,44)/p+1/t23-/m0/s1
InChIKeyDVHOLSSKXSIUSH-QHCPKHFHSA-O
MW651.11 g/mol
LogP5.37
Rot. Bonds15

About [(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium

[(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium (PubChem CID 77107052) has the molecular formula C30H36ClF3N7O4+ and a molecular weight of 651.11 g/mol. Its IUPAC name is [(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium.

Molecular Properties

Compound Name[(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium
PubChem CID77107052
Molecular FormulaC30H36ClF3N7O4+
Molecular Weight651.11 g/mol
Exact Mass650.25
IUPAC Name[(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium
SMILESC[N+](C)(C)CCCC[C@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O
InChIInChI=1S/C30H35ClF3N7O4/c1-41(2,3)17-5-4-6-23(25(43)44)36-24(42)19-7-13-22(14-8-19)35-26-37-27(39-28(38-26)45-18-30(32,33)34)40-29(15-16-29)20-9-11-21(31)12-10-20/h7-14,23H,4-6,15-18H2,1-3H3,(H3-,35,36,37,38,39,40,42,43,44)/p+1/t23-/m0/s1
InChIKeyDVHOLSSKXSIUSH-QHCPKHFHSA-O
XLogP5.37
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.11
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium?
The IUPAC name of [(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium (CID 77107052) is [(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium.
What is the SMILES notation for [(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium?
The canonical SMILES for [(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium is C[N+](C)(C)CCCC[C@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O.
What is the InChIKey of [(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium?
The InChIKey is DVHOLSSKXSIUSH-QHCPKHFHSA-O. The full InChI is InChI=1S/C30H35ClF3N7O4/c1-41(2,3)17-5-4-6-23(25(43)44)36-24(42)19-7-13-22(14-8-19)35-26-37-27(39-28(38-26)45-18-30(32,33)34)40-29(15-16-29)20-9-11-21(31)12-10-20/h7-14,23H,4-6,15-18H2,1-3H3,(H3-,35,36,37,38,39,40,42,43,44)/p+1/t23-/m0/s1.
What are the key properties of [(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium?
[(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium has a molecular weight of 651.11 g/mol, XLogP of 5.37, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium is sourced from PubChem (CID 77107052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).