4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide

C62H72N12O8 — CID 87881439

IUPAC4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)Cc4cccnc4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@H](N)Cc4cccnc4)c3CC)c2cc1OCC
InChIInChI=1S/2C31H36N6O4/c2*1-4-21-20(17-36-31(39)24(32)13-19-9-8-12-34-16-19)10-7-11-25(21)37-29-22-14-27(40-5-2)28(41-6-3)15-26(22)35-18-23(29)30(33)38/h2*7-12,14-16,18,24H,4-6,13,17,32H2,1-3H3,(H2,33,38)(H,35,37)(H,36,39)/t2*24-/m10/s1
InChIKeyMZFUOGRKQKXIOS-STCDVQFJSA-N
MW1113.33 g/mol
LogP8.04
Rot. Bonds26

About 4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide

4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide (PubChem CID 87881439) has the molecular formula C62H72N12O8 and a molecular weight of 1113.33 g/mol. Its IUPAC name is 4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
PubChem CID87881439
Molecular FormulaC62H72N12O8
Molecular Weight1113.33 g/mol
Exact Mass1112.56
IUPAC Name4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)Cc4cccnc4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@H](N)Cc4cccnc4)c3CC)c2cc1OCC
InChIInChI=1S/2C31H36N6O4/c2*1-4-21-20(17-36-31(39)24(32)13-19-9-8-12-34-16-19)10-7-11-25(21)37-29-22-14-27(40-5-2)28(41-6-3)15-26(22)35-18-23(29)30(33)38/h2*7-12,14-16,18,24H,4-6,13,17,32H2,1-3H3,(H2,33,38)(H,35,37)(H,36,39)/t2*24-/m10/s1
InChIKeyMZFUOGRKQKXIOS-STCDVQFJSA-N
XLogP8.04
TPSA308.96 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001113.33
LogP ≤ 58.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
The IUPAC name of 4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide (CID 87881439) is 4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
The canonical SMILES for 4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)Cc4cccnc4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@H](N)Cc4cccnc4)c3CC)c2cc1OCC.
What is the InChIKey of 4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
The InChIKey is MZFUOGRKQKXIOS-STCDVQFJSA-N. The full InChI is InChI=1S/2C31H36N6O4/c2*1-4-21-20(17-36-31(39)24(32)13-19-9-8-12-34-16-19)10-7-11-25(21)37-29-22-14-27(40-5-2)28(41-6-3)15-26(22)35-18-23(29)30(33)38/h2*7-12,14-16,18,24H,4-6,13,17,32H2,1-3H3,(H2,33,38)(H,35,37)(H,36,39)/t2*24-/m10/s1.
What are the key properties of 4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide has a molecular weight of 1113.33 g/mol, XLogP of 8.04, 26 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide is sourced from PubChem (CID 87881439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).