5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid

C46H61N9O7 — CID 146608510

IUPAC5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid
SMILESO=C(CCC(C(=O)O)N1CC(NC(=O)CCCCc2ccc3c(n2)NCCC3)C1)Nc1ccccc1C(C(=O)O)N1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C46H61N9O7/c56-39(14-4-1-10-33-17-15-30-8-5-23-47-42(30)51-33)50-35-28-55(29-35)38(45(59)60)19-20-40(57)53-37-13-3-2-12-36(37)41(46(61)62)54-26-21-32(22-27-54)44(58)49-25-7-11-34-18-16-31-9-6-24-48-43(31)52-34/h2-3,12-13,15-18,32,35,38,41H,1,4-11,14,19-29H2,(H,47,51)(H,48,52)(H,49,58)(H,50,56)(H,53,57)(H,59,60)(H,61,62)
InChIKeyWQGRYOUPVNMSPD-UHFFFAOYSA-N
MW852.05 g/mol
LogP4.16
Rot. Bonds20

About 5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid

5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid (PubChem CID 146608510) has the molecular formula C46H61N9O7 and a molecular weight of 852.05 g/mol. Its IUPAC name is 5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid
PubChem CID146608510
Molecular FormulaC46H61N9O7
Molecular Weight852.05 g/mol
Exact Mass851.47
IUPAC Name5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid
SMILESO=C(CCC(C(=O)O)N1CC(NC(=O)CCCCc2ccc3c(n2)NCCC3)C1)Nc1ccccc1C(C(=O)O)N1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C46H61N9O7/c56-39(14-4-1-10-33-17-15-30-8-5-23-47-42(30)51-33)50-35-28-55(29-35)38(45(59)60)19-20-40(57)53-37-13-3-2-12-36(37)41(46(61)62)54-26-21-32(22-27-54)44(58)49-25-7-11-34-18-16-31-9-6-24-48-43(31)52-34/h2-3,12-13,15-18,32,35,38,41H,1,4-11,14,19-29H2,(H,47,51)(H,48,52)(H,49,58)(H,50,56)(H,53,57)(H,59,60)(H,61,62)
InChIKeyWQGRYOUPVNMSPD-UHFFFAOYSA-N
XLogP4.16
TPSA218.22 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.05
LogP ≤ 54.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid?
The IUPAC name of 5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid (CID 146608510) is 5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid?
The canonical SMILES for 5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid is O=C(CCC(C(=O)O)N1CC(NC(=O)CCCCc2ccc3c(n2)NCCC3)C1)Nc1ccccc1C(C(=O)O)N1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of 5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid?
The InChIKey is WQGRYOUPVNMSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N9O7/c56-39(14-4-1-10-33-17-15-30-8-5-23-47-42(30)51-33)50-35-28-55(29-35)38(45(59)60)19-20-40(57)53-37-13-3-2-12-36(37)41(46(61)62)54-26-21-32(22-27-54)44(58)49-25-7-11-34-18-16-31-9-6-24-48-43(31)52-34/h2-3,12-13,15-18,32,35,38,41H,1,4-11,14,19-29H2,(H,47,51)(H,48,52)(H,49,58)(H,50,56)(H,53,57)(H,59,60)(H,61,62).
What are the key properties of 5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid?
5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid has a molecular weight of 852.05 g/mol, XLogP of 4.16, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[carboxy-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]anilino]-5-oxo-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]azetidin-1-yl]pentanoic acid is sourced from PubChem (CID 146608510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).