(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid

C27H27FN4O4 — CID 10206658

IUPAC(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid
SMILESCCN(CC)c1c(N[C@@H](Cc2ccc(Nc3nc(C)cc4ccc(F)cc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C27H27FN4O4/c1-4-32(5-2)23-22(24(33)25(23)34)31-21(27(35)36)13-16-6-10-19(11-7-16)30-26-20-14-18(28)9-8-17(20)12-15(3)29-26/h6-12,14,21,31H,4-5,13H2,1-3H3,(H,29,30)(H,35,36)/t21-/m0/s1
InChIKeyNUBSOHGDSTWIJW-NRFANRHFSA-N
MW490.54 g/mol
LogP3.98
Rot. Bonds10

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

(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid (PubChem CID 10206658) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid
PubChem CID10206658
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid
SMILESCCN(CC)c1c(N[C@@H](Cc2ccc(Nc3nc(C)cc4ccc(F)cc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C27H27FN4O4/c1-4-32(5-2)23-22(24(33)25(23)34)31-21(27(35)36)13-16-6-10-19(11-7-16)30-26-20-14-18(28)9-8-17(20)12-15(3)29-26/h6-12,14,21,31H,4-5,13H2,1-3H3,(H,29,30)(H,35,36)/t21-/m0/s1
InChIKeyNUBSOHGDSTWIJW-NRFANRHFSA-N
XLogP3.98
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid (CID 10206658) is (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid is CCN(CC)c1c(N[C@@H](Cc2ccc(Nc3nc(C)cc4ccc(F)cc34)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-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid?
The InChIKey is NUBSOHGDSTWIJW-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-4-32(5-2)23-22(24(33)25(23)34)31-21(27(35)36)13-16-6-10-19(11-7-16)30-26-20-14-18(28)9-8-17(20)12-15(3)29-26/h6-12,14,21,31H,4-5,13H2,1-3H3,(H,29,30)(H,35,36)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid has a molecular weight of 490.54 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]propanoic acid is sourced from PubChem (CID 10206658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).