(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid

C27H28N4O5 — CID 50919365

IUPAC(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCOc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2ccccc12
InChIInChI=1S/C27H28N4O5/c1-16(2)14-19(27(33)34)30-26(32)20-15-31(21-12-13-28-18-9-6-5-8-17(18)21)25(29-20)24-22(35-3)10-7-11-23(24)36-4/h5-13,15-16,19H,14H2,1-4H3,(H,30,32)(H,33,34)/t19-/m0/s1
InChIKeyKQEFWOPYRIREIY-IBGZPJMESA-N
MW488.54 g/mol
LogP4.33
Rot. Bonds9

About (2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 50919365) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is (2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid
PubChem CID50919365
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCOc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2ccccc12
InChIInChI=1S/C27H28N4O5/c1-16(2)14-19(27(33)34)30-26(32)20-15-31(21-12-13-28-18-9-6-5-8-17(18)21)25(29-20)24-22(35-3)10-7-11-23(24)36-4/h5-13,15-16,19H,14H2,1-4H3,(H,30,32)(H,33,34)/t19-/m0/s1
InChIKeyKQEFWOPYRIREIY-IBGZPJMESA-N
XLogP4.33
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid (CID 50919365) is (2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid is COc1cccc(OC)c1-c1nc(C(=O)N[C@@H](CC(C)C)C(=O)O)cn1-c1ccnc2ccccc12.
What is the InChIKey of (2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is KQEFWOPYRIREIY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28N4O5/c1-16(2)14-19(27(33)34)30-26(32)20-15-31(21-12-13-28-18-9-6-5-8-17(18)21)25(29-20)24-22(35-3)10-7-11-23(24)36-4/h5-13,15-16,19H,14H2,1-4H3,(H,30,32)(H,33,34)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 488.54 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 50919365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).