2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid

C36H50FN9O6 — CID 146607875

IUPAC2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(NC(=O)NCCc2ccc3c(n2)NCCC3)CC1C1N(CC(=O)O)CC1(F)C(=O)NCCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C36H50FN9O6/c37-36(34(51)40-14-2-1-7-25-10-8-23-5-3-15-38-32(23)42-25)22-46(21-30(49)50)31(36)28-19-27(13-18-45(28)20-29(47)48)44-35(52)41-17-12-26-11-9-24-6-4-16-39-33(24)43-26/h8-11,27-28,31H,1-7,12-22H2,(H,38,42)(H,39,43)(H,40,51)(H,47,48)(H,49,50)(H2,41,44,52)
InChIKeyZDBQDOBSFMBRPQ-UHFFFAOYSA-N
MW723.85 g/mol
LogP1.57
Rot. Bonds15

About 2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid

2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid (PubChem CID 146607875) has the molecular formula C36H50FN9O6 and a molecular weight of 723.85 g/mol. Its IUPAC name is 2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid
PubChem CID146607875
Molecular FormulaC36H50FN9O6
Molecular Weight723.85 g/mol
Exact Mass723.39
IUPAC Name2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(NC(=O)NCCc2ccc3c(n2)NCCC3)CC1C1N(CC(=O)O)CC1(F)C(=O)NCCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C36H50FN9O6/c37-36(34(51)40-14-2-1-7-25-10-8-23-5-3-15-38-32(23)42-25)22-46(21-30(49)50)31(36)28-19-27(13-18-45(28)20-29(47)48)44-35(52)41-17-12-26-11-9-24-6-4-16-39-33(24)43-26/h8-11,27-28,31H,1-7,12-22H2,(H,38,42)(H,39,43)(H,40,51)(H,47,48)(H,49,50)(H2,41,44,52)
InChIKeyZDBQDOBSFMBRPQ-UHFFFAOYSA-N
XLogP1.57
TPSA201.15 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.85
LogP ≤ 51.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid (CID 146607875) is 2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(NC(=O)NCCc2ccc3c(n2)NCCC3)CC1C1N(CC(=O)O)CC1(F)C(=O)NCCCCc1ccc2c(n1)NCCC2.
What is the InChIKey of 2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid?
The InChIKey is ZDBQDOBSFMBRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50FN9O6/c37-36(34(51)40-14-2-1-7-25-10-8-23-5-3-15-38-32(23)42-25)22-46(21-30(49)50)31(36)28-19-27(13-18-45(28)20-29(47)48)44-35(52)41-17-12-26-11-9-24-6-4-16-39-33(24)43-26/h8-11,27-28,31H,1-7,12-22H2,(H,38,42)(H,39,43)(H,40,51)(H,47,48)(H,49,50)(H2,41,44,52).
What are the key properties of 2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid?
2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid has a molecular weight of 723.85 g/mol, XLogP of 1.57, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(carboxymethyl)-3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-2-yl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 146607875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).