(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid

C26H26N4O5 — CID 10205680

IUPAC(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
SMILESCCN(CC)c1c(N[C@@H](Cc2ccc(Oc3nc(C)cc4ccncc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C26H26N4O5/c1-4-30(5-2)22-21(23(31)24(22)32)29-20(26(33)34)13-16-6-8-18(9-7-16)35-25-19-14-27-11-10-17(19)12-15(3)28-25/h6-12,14,20,29H,4-5,13H2,1-3H3,(H,33,34)/t20-/m0/s1
InChIKeyQZWNWSVCSGLUTE-FQEVSTJZSA-N
MW474.52 g/mol
LogP3.28
Rot. Bonds10

About (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid (PubChem CID 10205680) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
PubChem CID10205680
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
SMILESCCN(CC)c1c(N[C@@H](Cc2ccc(Oc3nc(C)cc4ccncc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C26H26N4O5/c1-4-30(5-2)22-21(23(31)24(22)32)29-20(26(33)34)13-16-6-8-18(9-7-16)35-25-19-14-27-11-10-17(19)12-15(3)28-25/h6-12,14,20,29H,4-5,13H2,1-3H3,(H,33,34)/t20-/m0/s1
InChIKeyQZWNWSVCSGLUTE-FQEVSTJZSA-N
XLogP3.28
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575802
(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 10299942
(2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575800
ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate
CID 90887341
(2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid
CID 87461479
(2S)-2-[(2-hexyl-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 87462480
(2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575783
(2S)-2-amino-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid;dihydrochloride
CID 70038332
(2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 69331358
(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 87461430
ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate
CID 91445760
(2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid
CID 87461427

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid (CID 10205680) is (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid is CCN(CC)c1c(N[C@@H](Cc2ccc(Oc3nc(C)cc4ccncc34)cc2)C(=O)O)c(=O)c1=O.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?
The InChIKey is QZWNWSVCSGLUTE-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-4-30(5-2)22-21(23(31)24(22)32)29-20(26(33)34)13-16-6-8-18(9-7-16)35-25-19-14-27-11-10-17(19)12-15(3)28-25/h6-12,14,20,29H,4-5,13H2,1-3H3,(H,33,34)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid has a molecular weight of 474.52 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 10205680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).