2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid

C35H34N4O4 — CID 67001966

IUPAC2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid
SMILESCCC(C(=O)O)(c1ccncc1)c1nccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C35H34N4O4/c1-5-35(32(40)41,26-15-18-36-19-16-26)31-28-21-27(24-9-7-6-8-10-24)30(39-29(28)17-20-37-31)25-13-11-23(12-14-25)22-38-33(42)43-34(2,3)4/h6-21H,5,22H2,1-4H3,(H,38,42)(H,40,41)
InChIKeyNQRHBSPBYACAMJ-UHFFFAOYSA-N
MW574.68 g/mol
LogP7.16
Rot. Bonds8

About 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid

2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid (PubChem CID 67001966) has the molecular formula C35H34N4O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid.

Molecular Properties

Compound Name2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid
PubChem CID67001966
Molecular FormulaC35H34N4O4
Molecular Weight574.68 g/mol
Exact Mass574.26
IUPAC Name2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid
SMILESCCC(C(=O)O)(c1ccncc1)c1nccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C35H34N4O4/c1-5-35(32(40)41,26-15-18-36-19-16-26)31-28-21-27(24-9-7-6-8-10-24)30(39-29(28)17-20-37-31)25-13-11-23(12-14-25)22-38-33(42)43-34(2,3)4/h6-21H,5,22H2,1-4H3,(H,38,42)(H,40,41)
InChIKeyNQRHBSPBYACAMJ-UHFFFAOYSA-N
XLogP7.16
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid?
The IUPAC name of 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid (CID 67001966) is 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid.
What is the SMILES notation for 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid?
The canonical SMILES for 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid is CCC(C(=O)O)(c1ccncc1)c1nccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)cc12.
What is the InChIKey of 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid?
The InChIKey is NQRHBSPBYACAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4/c1-5-35(32(40)41,26-15-18-36-19-16-26)31-28-21-27(24-9-7-6-8-10-24)30(39-29(28)17-20-37-31)25-13-11-23(12-14-25)22-38-33(42)43-34(2,3)4/h6-21H,5,22H2,1-4H3,(H,38,42)(H,40,41).
What are the key properties of 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid?
2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid has a molecular weight of 574.68 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid is sourced from PubChem (CID 67001966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).