(2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid

C24H27ClF3N9O3 — CID 90304466

IUPAC(2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](Nc1ccc(Nc2nc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)cc1)C(=O)O
InChIInChI=1S/C24H27ClF3N9O3/c25-15-5-3-14(4-6-15)12-32-21-35-22(37-23(36-21)40-13-24(26,27)28)34-17-9-7-16(8-10-17)33-18(19(38)39)2-1-11-31-20(29)30/h3-10,18,33H,1-2,11-13H2,(H,38,39)(H4,29,30,31)(H2,32,34,35,36,37)/t18-/m0/s1
InChIKeyQXVPFKMXVBVPQP-SFHVURJKSA-N
MW581.99 g/mol
LogP3.74
Rot. Bonds14

About (2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 90304466) has the molecular formula C24H27ClF3N9O3 and a molecular weight of 581.99 g/mol. Its IUPAC name is (2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID90304466
Molecular FormulaC24H27ClF3N9O3
Molecular Weight581.99 g/mol
Exact Mass581.19
IUPAC Name(2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](Nc1ccc(Nc2nc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)cc1)C(=O)O
InChIInChI=1S/C24H27ClF3N9O3/c25-15-5-3-14(4-6-15)12-32-21-35-22(37-23(36-21)40-13-24(26,27)28)34-17-9-7-16(8-10-17)33-18(19(38)39)2-1-11-31-20(29)30/h3-10,18,33H,1-2,11-13H2,(H,38,39)(H4,29,30,31)(H2,32,34,35,36,37)/t18-/m0/s1
InChIKeyQXVPFKMXVBVPQP-SFHVURJKSA-N
XLogP3.74
TPSA185.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.99
LogP ≤ 53.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid (CID 90304466) is (2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](Nc1ccc(Nc2nc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is QXVPFKMXVBVPQP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27ClF3N9O3/c25-15-5-3-14(4-6-15)12-32-21-35-22(37-23(36-21)40-13-24(26,27)28)34-17-9-7-16(8-10-17)33-18(19(38)39)2-1-11-31-20(29)30/h3-10,18,33H,1-2,11-13H2,(H,38,39)(H4,29,30,31)(H2,32,34,35,36,37)/t18-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 581.99 g/mol, XLogP of 3.74, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 90304466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).