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

C65H76N10O8 — CID 87881441

IUPAC4-[3-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)CCc4ccccc4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@H](N)Cc4ccccc4)c3CC)c2cc1OCC
InChIInChI=1S/C33H39N5O4.C32H37N5O4/c1-4-23-22(19-37-33(40)26(34)16-15-21-11-8-7-9-12-21)13-10-14-27(23)38-31-24-17-29(41-5-2)30(42-6-3)18-28(24)36-20-25(31)32(35)39;1-4-22-21(18-36-32(39)25(33)15-20-11-8-7-9-12-20)13-10-14-26(22)37-30-23-16-28(40-5-2)29(41-6-3)17-27(23)35-19-24(30)31(34)38/h7-14,17-18,20,26H,4-6,15-16,19,34H2,1-3H3,(H2,35,39)(H,36,38)(H,37,40);7-14,16-17,19,25H,4-6,15,18,33H2,1-3H3,(H2,34,38)(H,35,37)(H,36,39)/t26-;25-/m01/s1
InChIKeyMOMMCXJGSFDYJI-IJHZRABASA-N
MW1125.38 g/mol
LogP9.64
Rot. Bonds27

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

4-[3-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide (PubChem CID 87881441) has the molecular formula C65H76N10O8 and a molecular weight of 1125.38 g/mol. Its IUPAC name is 4-[3-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[3-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
PubChem CID87881441
Molecular FormulaC65H76N10O8
Molecular Weight1125.38 g/mol
Exact Mass1124.58
IUPAC Name4-[3-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)CCc4ccccc4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@H](N)Cc4ccccc4)c3CC)c2cc1OCC
InChIInChI=1S/C33H39N5O4.C32H37N5O4/c1-4-23-22(19-37-33(40)26(34)16-15-21-11-8-7-9-12-21)13-10-14-27(23)38-31-24-17-29(41-5-2)30(42-6-3)18-28(24)36-20-25(31)32(35)39;1-4-22-21(18-36-32(39)25(33)15-20-11-8-7-9-12-20)13-10-14-26(22)37-30-23-16-28(40-5-2)29(41-6-3)17-27(23)35-19-24(30)31(34)38/h7-14,17-18,20,26H,4-6,15-16,19,34H2,1-3H3,(H2,35,39)(H,36,38)(H,37,40);7-14,16-17,19,25H,4-6,15,18,33H2,1-3H3,(H2,34,38)(H,35,37)(H,36,39)/t26-;25-/m01/s1
InChIKeyMOMMCXJGSFDYJI-IJHZRABASA-N
XLogP9.64
TPSA283.18 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001125.38
LogP ≤ 59.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 4-[3-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-phenylpropanoyl]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-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
The IUPAC name of 4-[3-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide (CID 87881441) is 4-[3-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-[3-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
The canonical SMILES for 4-[3-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)CCc4ccccc4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@H](N)Cc4ccccc4)c3CC)c2cc1OCC.
What is the InChIKey of 4-[3-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
The InChIKey is MOMMCXJGSFDYJI-IJHZRABASA-N. The full InChI is InChI=1S/C33H39N5O4.C32H37N5O4/c1-4-23-22(19-37-33(40)26(34)16-15-21-11-8-7-9-12-21)13-10-14-27(23)38-31-24-17-29(41-5-2)30(42-6-3)18-28(24)36-20-25(31)32(35)39;1-4-22-21(18-36-32(39)25(33)15-20-11-8-7-9-12-20)13-10-14-26(22)37-30-23-16-28(40-5-2)29(41-6-3)17-27(23)35-19-24(30)31(34)38/h7-14,17-18,20,26H,4-6,15-16,19,34H2,1-3H3,(H2,35,39)(H,36,38)(H,37,40);7-14,16-17,19,25H,4-6,15,18,33H2,1-3H3,(H2,34,38)(H,35,37)(H,36,39)/t26-;25-/m01/s1.
What are the key properties of 4-[3-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide?
4-[3-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide has a molecular weight of 1125.38 g/mol, XLogP of 9.64, 27 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;4-[3-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide is sourced from PubChem (CID 87881441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).