4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C33H41F6N5O8 — CID 87747825

IUPAC4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)[C@@H](C)CC)c3CC)c2cc1OCC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H39N5O4.2C2HF3O2/c1-6-17(5)26(30)29(36)33-15-18-11-10-12-22(19(18)7-2)34-27-20-13-24(37-8-3)25(38-9-4)14-23(20)32-16-21(27)28(31)35;2*3-2(4,5)1(6)7/h10-14,16-17,26H,6-9,15,30H2,1-5H3,(H2,31,35)(H,32,34)(H,33,36);2*(H,6,7)/t17-,26-;;/m0../s1
InChIKeyRVFOQHUXSDVZKV-AHZDVITESA-N
MW749.71 g/mol
LogP5.69
Rot. Bonds13

About 4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87747825) has the molecular formula C33H41F6N5O8 and a molecular weight of 749.71 g/mol. Its IUPAC name is 4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87747825
Molecular FormulaC33H41F6N5O8
Molecular Weight749.71 g/mol
Exact Mass749.29
IUPAC Name4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)[C@@H](C)CC)c3CC)c2cc1OCC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H39N5O4.2C2HF3O2/c1-6-17(5)26(30)29(36)33-15-18-11-10-12-22(19(18)7-2)34-27-20-13-24(37-8-3)25(38-9-4)14-23(20)32-16-21(27)28(31)35;2*3-2(4,5)1(6)7/h10-14,16-17,26H,6-9,15,30H2,1-5H3,(H2,31,35)(H,32,34)(H,33,36);2*(H,6,7)/t17-,26-;;/m0../s1
InChIKeyRVFOQHUXSDVZKV-AHZDVITESA-N
XLogP5.69
TPSA216.19 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.71
LogP ≤ 55.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87747825) is 4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)[C@@H](C)CC)c3CC)c2cc1OCC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RVFOQHUXSDVZKV-AHZDVITESA-N. The full InChI is InChI=1S/C29H39N5O4.2C2HF3O2/c1-6-17(5)26(30)29(36)33-15-18-11-10-12-22(19(18)7-2)34-27-20-13-24(37-8-3)25(38-9-4)14-23(20)32-16-21(27)28(31)35;2*3-2(4,5)1(6)7/h10-14,16-17,26H,6-9,15,30H2,1-5H3,(H2,31,35)(H,32,34)(H,33,36);2*(H,6,7)/t17-,26-;;/m0../s1.
What are the key properties of 4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 749.71 g/mol, XLogP of 5.69, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87747825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).