(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid

C26H23Cl2N5O5 — CID 59679383

About (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid

(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid (PubChem CID 59679383) has the molecular formula C26H23Cl2N5O5 and a molecular weight of 556.41 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
• PubChem CID: 59679383
• Molecular Formula: C26H23Cl2N5O5
• Molecular Weight: 556.41 g/mol
• Exact Mass: 555.11
• IUPAC Name: (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
• SMILES: CNCc1ccc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(Cl)cncc4Cl)C(=O)O)cc3)c(=O)n(C)c2c1
• InChI: InChI=1S/C26H23Cl2N5O5/c1-29-11-15-5-8-17-21(10-15)32(2)26(38)33(24(17)35)16-6-3-14(4-7-16)9-20(25(36)37)31-23(34)22-18(27)12-30-13-19(22)28/h3-8,10,12-13,20,29H,9,11H2,1-2H3,(H,31,34)(H,36,37)/t20-/m0/s1
• InChIKey: AVUZEZNWHDDSLJ-FQEVSTJZSA-N
• XLogP: 2.54
• TPSA: 135.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.41
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid (CID 59679383) is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid is CNCc1ccc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(Cl)cncc4Cl)C(=O)O)cc3)c(=O)n(C)c2c1.

What is the InChIKey of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

The InChIKey is AVUZEZNWHDDSLJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23Cl2N5O5/c1-29-11-15-5-8-17-21(10-15)32(2)26(38)33(24(17)35)16-6-3-14(4-7-16)9-20(25(36)37)31-23(34)22-18(27)12-30-13-19(22)28/h3-8,10,12-13,20,29H,9,11H2,1-2H3,(H,31,34)(H,36,37)/t20-/m0/s1.

What are the key properties of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid has a molecular weight of 556.41 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 59679383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).