(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid

C28H20Cl2FN5O5 — CID 59679425

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid
SMILESCn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2cc(F)c(-n3ccnc3)cc21
InChIInChI=1S/C28H20Cl2FN5O5/c1-34-22-13-23(35-10-9-32-14-35)20(31)12-17(22)26(38)36(28(34)41)16-7-5-15(6-8-16)11-21(27(39)40)33-25(37)24-18(29)3-2-4-19(24)30/h2-10,12-14,21H,11H2,1H3,(H,33,37)(H,39,40)/t21-/m0/s1
InChIKeyYDUHLJQKZVLCSP-NRFANRHFSA-N
MW596.40 g/mol
LogP3.75
Rot. Bonds7

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid (PubChem CID 59679425) has the molecular formula C28H20Cl2FN5O5 and a molecular weight of 596.40 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid
PubChem CID59679425
Molecular FormulaC28H20Cl2FN5O5
Molecular Weight596.40 g/mol
Exact Mass595.08
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid
SMILESCn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2cc(F)c(-n3ccnc3)cc21
InChIInChI=1S/C28H20Cl2FN5O5/c1-34-22-13-23(35-10-9-32-14-35)20(31)12-17(22)26(38)36(28(34)41)16-7-5-15(6-8-16)11-21(27(39)40)33-25(37)24-18(29)3-2-4-19(24)30/h2-10,12-14,21H,11H2,1H3,(H,33,37)(H,39,40)/t21-/m0/s1
InChIKeyYDUHLJQKZVLCSP-NRFANRHFSA-N
XLogP3.75
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid (CID 59679425) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid is Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2cc(F)c(-n3ccnc3)cc21.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid?
The InChIKey is YDUHLJQKZVLCSP-NRFANRHFSA-N. The full InChI is InChI=1S/C28H20Cl2FN5O5/c1-34-22-13-23(35-10-9-32-14-35)20(31)12-17(22)26(38)36(28(34)41)16-7-5-15(6-8-16)11-21(27(39)40)33-25(37)24-18(29)3-2-4-19(24)30/h2-10,12-14,21H,11H2,1H3,(H,33,37)(H,39,40)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid has a molecular weight of 596.40 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-fluoro-7-imidazol-1-yl-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 59679425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).