4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)

C35H43F9N8O10 — CID 159653069

IUPAC4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)CCCN=C(N)N)c3CC)c2cc1OCC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H40N8O4.3C2HF3O2/c1-4-18-17(15-36-28(39)21(30)10-8-12-34-29(32)33)9-7-11-22(18)37-26-19-13-24(40-5-2)25(41-6-3)14-23(19)35-16-20(26)27(31)38;3*3-2(4,5)1(6)7/h7,9,11,13-14,16,21H,4-6,8,10,12,15,30H2,1-3H3,(H2,31,38)(H,35,37)(H,36,39)(H4,32,33,34);3*(H,6,7)/t21-;;;/m0.../s1
InChIKeyMRUZRRFPQUBMHJ-YDULTXHLSA-N
MW906.76 g/mol
LogP4.33
Rot. Bonds15

About 4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)

4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 159653069) has the molecular formula C35H43F9N8O10 and a molecular weight of 906.76 g/mol. Its IUPAC name is 4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID159653069
Molecular FormulaC35H43F9N8O10
Molecular Weight906.76 g/mol
Exact Mass906.30
IUPAC Name4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)CCCN=C(N)N)c3CC)c2cc1OCC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H40N8O4.3C2HF3O2/c1-4-18-17(15-36-28(39)21(30)10-8-12-34-29(32)33)9-7-11-22(18)37-26-19-13-24(40-5-2)25(41-6-3)14-23(19)35-16-20(26)27(31)38;3*3-2(4,5)1(6)7/h7,9,11,13-14,16,21H,4-6,8,10,12,15,30H2,1-3H3,(H2,31,38)(H,35,37)(H,36,39)(H4,32,33,34);3*(H,6,7)/t21-;;;/m0.../s1
InChIKeyMRUZRRFPQUBMHJ-YDULTXHLSA-N
XLogP4.33
TPSA317.89 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.76
LogP ≤ 54.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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 4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 159653069) is 4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid) is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)CCCN=C(N)N)c3CC)c2cc1OCC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is MRUZRRFPQUBMHJ-YDULTXHLSA-N. The full InChI is InChI=1S/C29H40N8O4.3C2HF3O2/c1-4-18-17(15-36-28(39)21(30)10-8-12-34-29(32)33)9-7-11-22(18)37-26-19-13-24(40-5-2)25(41-6-3)14-23(19)35-16-20(26)27(31)38;3*3-2(4,5)1(6)7/h7,9,11,13-14,16,21H,4-6,8,10,12,15,30H2,1-3H3,(H2,31,38)(H,35,37)(H,36,39)(H4,32,33,34);3*(H,6,7)/t21-;;;/m0.../s1.
What are the key properties of 4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?
4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 906.76 g/mol, XLogP of 4.33, 15 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159653069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).