3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C56H60N10O8 — CID 161114539

IUPAC3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCC(=O)/C=C/c1cnc2c(c1)CCC(=O)N2.CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc(N)c(CCC(=O)N(C)Cc2cc3ccccc3n2C)c1.Nc1ncc(/C=C/C(=O)O)cc1CCC(=O)O
InChIInChI=1S/C33H36N6O2.C12H12N2O2.C11H12N2O4/c1-36(21-27-18-24-9-5-7-11-29(24)38(27)3)31(40)15-13-23-17-26(33(34)35-20-23)14-16-32(41)37(2)22-28-19-25-10-6-8-12-30(25)39(28)4;1-8(15)2-3-9-6-10-4-5-11(16)14-12(10)13-7-9;12-11-8(2-4-10(16)17)5-7(6-13-11)1-3-9(14)15/h5-13,15,17-20H,14,16,21-22H2,1-4H3,(H2,34,35);2-3,6-7H,4-5H2,1H3,(H,13,14,16);1,3,5-6H,2,4H2,(H2,12,13)(H,14,15)(H,16,17)/b15-13+;3-2+;3-1+
InChIKeyUKDFPECYMNSYDB-OLQFZPQUSA-N
MW1001.16 g/mol
LogP7.26
Rot. Bonds16

About 3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 161114539) has the molecular formula C56H60N10O8 and a molecular weight of 1001.16 g/mol. Its IUPAC name is 3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID161114539
Molecular FormulaC56H60N10O8
Molecular Weight1001.16 g/mol
Exact Mass1000.46
IUPAC Name3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCC(=O)/C=C/c1cnc2c(c1)CCC(=O)N2.CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc(N)c(CCC(=O)N(C)Cc2cc3ccccc3n2C)c1.Nc1ncc(/C=C/C(=O)O)cc1CCC(=O)O
InChIInChI=1S/C33H36N6O2.C12H12N2O2.C11H12N2O4/c1-36(21-27-18-24-9-5-7-11-29(24)38(27)3)31(40)15-13-23-17-26(33(34)35-20-23)14-16-32(41)37(2)22-28-19-25-10-6-8-12-30(25)39(28)4;1-8(15)2-3-9-6-10-4-5-11(16)14-12(10)13-7-9;12-11-8(2-4-10(16)17)5-7(6-13-11)1-3-9(14)15/h5-13,15,17-20H,14,16,21-22H2,1-4H3,(H2,34,35);2-3,6-7H,4-5H2,1H3,(H,13,14,16);1,3,5-6H,2,4H2,(H2,12,13)(H,14,15)(H,16,17)/b15-13+;3-2+;3-1+
InChIKeyUKDFPECYMNSYDB-OLQFZPQUSA-N
XLogP7.26
TPSA261.96 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.16
LogP ≤ 57.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 161114539) is 3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CC(=O)/C=C/c1cnc2c(c1)CCC(=O)N2.CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc(N)c(CCC(=O)N(C)Cc2cc3ccccc3n2C)c1.Nc1ncc(/C=C/C(=O)O)cc1CCC(=O)O.
What is the InChIKey of 3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is UKDFPECYMNSYDB-OLQFZPQUSA-N. The full InChI is InChI=1S/C33H36N6O2.C12H12N2O2.C11H12N2O4/c1-36(21-27-18-24-9-5-7-11-29(24)38(27)3)31(40)15-13-23-17-26(33(34)35-20-23)14-16-32(41)37(2)22-28-19-25-10-6-8-12-30(25)39(28)4;1-8(15)2-3-9-6-10-4-5-11(16)14-12(10)13-7-9;12-11-8(2-4-10(16)17)5-7(6-13-11)1-3-9(14)15/h5-13,15,17-20H,14,16,21-22H2,1-4H3,(H2,34,35);2-3,6-7H,4-5H2,1H3,(H,13,14,16);1,3,5-6H,2,4H2,(H2,12,13)(H,14,15)(H,16,17)/b15-13+;3-2+;3-1+.
What are the key properties of 3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 1001.16 g/mol, XLogP of 7.26, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-[(E)-2-carboxyethenyl]-3-pyridinyl]propanoic acid;3-[2-amino-5-[(E)-3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3-pyridinyl]-N-methyl-N-[(1-methylindol-2-yl)methyl]propanamide;6-[(E)-3-oxobut-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 161114539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).