2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C40H48N8O9 — CID 171479312

IUPAC2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)C(=O)Nc3cnc4c(c3)CN(C(=O)CCOCCOCCNC(=O)CN3C(=O)C=CC3=O)CC4)cc2N=C(N)C1
InChIInChI=1S/C40H48N8O9/c1-3-12-46(13-4-2)40(55)28-19-26-5-6-27(21-32(26)45-33(41)22-28)38(53)39(54)44-30-20-29-24-47(14-9-31(29)43-23-30)35(50)10-15-56-17-18-57-16-11-42-34(49)25-48-36(51)7-8-37(48)52/h5-8,19-21,23H,3-4,9-18,22,24-25H2,1-2H3,(H2,41,45)(H,42,49)(H,44,54)
InChIKeyLEMAAHPANJTEPU-UHFFFAOYSA-N
MW784.87 g/mol
LogP1.68
Rot. Bonds19

About 2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 171479312) has the molecular formula C40H48N8O9 and a molecular weight of 784.87 g/mol. Its IUPAC name is 2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID171479312
Molecular FormulaC40H48N8O9
Molecular Weight784.87 g/mol
Exact Mass784.35
IUPAC Name2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)C(=O)Nc3cnc4c(c3)CN(C(=O)CCOCCOCCNC(=O)CN3C(=O)C=CC3=O)CC4)cc2N=C(N)C1
InChIInChI=1S/C40H48N8O9/c1-3-12-46(13-4-2)40(55)28-19-26-5-6-27(21-32(26)45-33(41)22-28)38(53)39(54)44-30-20-29-24-47(14-9-31(29)43-23-30)35(50)10-15-56-17-18-57-16-11-42-34(49)25-48-36(51)7-8-37(48)52/h5-8,19-21,23H,3-4,9-18,22,24-25H2,1-2H3,(H2,41,45)(H,42,49)(H,44,54)
InChIKeyLEMAAHPANJTEPU-UHFFFAOYSA-N
XLogP1.68
TPSA223.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.87
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 171479312) is 2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)C(=O)Nc3cnc4c(c3)CN(C(=O)CCOCCOCCNC(=O)CN3C(=O)C=CC3=O)CC4)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is LEMAAHPANJTEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N8O9/c1-3-12-46(13-4-2)40(55)28-19-26-5-6-27(21-32(26)45-33(41)22-28)38(53)39(54)44-30-20-29-24-47(14-9-31(29)43-23-30)35(50)10-15-56-17-18-57-16-11-42-34(49)25-48-36(51)7-8-37(48)52/h5-8,19-21,23H,3-4,9-18,22,24-25H2,1-2H3,(H2,41,45)(H,42,49)(H,44,54).
What are the key properties of 2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 784.87 g/mol, XLogP of 1.68, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-[[6-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]amino]-2-oxoacetyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 171479312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).