(3S)-3-[[2-[(2-chloro-6-ethoxyphenyl)methyl]-5-hydroxy-6-methyl-3-oxopyridazin-4-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid

C26H29ClN4O7 — CID 66768651

About (3S)-3-[[2-[(2-chloro-6-ethoxyphenyl)methyl]-5-hydroxy-6-methyl-3-oxopyridazin-4-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid

(3S)-3-[[2-[(2-chloro-6-ethoxyphenyl)methyl]-5-hydroxy-6-methyl-3-oxopyridazin-4-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (PubChem CID 66768651) has the molecular formula C26H29ClN4O7 and a molecular weight of 544.99 g/mol. Its IUPAC name is (3S)-3-[[2-[(2-chloro-6-ethoxyphenyl)methyl]-5-hydroxy-6-methyl-3-oxopyridazin-4-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[(2-chloro-6-ethoxyphenyl)methyl]-5-hydroxy-6-methyl-3-oxopyridazin-4-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
• PubChem CID: 66768651
• Molecular Formula: C26H29ClN4O7
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.17
• IUPAC Name: (3S)-3-[[2-[(2-chloro-6-ethoxyphenyl)methyl]-5-hydroxy-6-methyl-3-oxopyridazin-4-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
• SMILES: CCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)nn(Cc3c(Cl)cccc3OCC)c2=O)c1
• InChI: InChI=1S/C26H29ClN4O7/c1-4-37-17-9-6-8-16(12-17)20(13-22(32)33)28-26(36)29-23-24(34)15(3)30-31(25(23)35)14-18-19(27)10-7-11-21(18)38-5-2/h6-12,20,34H,4-5,13-14H2,1-3H3,(H,32,33)(H2,28,29,36)/t20-/m0/s1
• InChIKey: DPVGJLKUPYHLOA-FQEVSTJZSA-N
• XLogP: 4.09
• TPSA: 152.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(2-chloro-6-ethoxyphenyl)methyl]-5-hydroxy-6-methyl-3-oxopyridazin-4-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

The IUPAC name of (3S)-3-[[2-[(2-chloro-6-ethoxyphenyl)methyl]-5-hydroxy-6-methyl-3-oxopyridazin-4-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (CID 66768651) is (3S)-3-[[2-[(2-chloro-6-ethoxyphenyl)methyl]-5-hydroxy-6-methyl-3-oxopyridazin-4-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.

What is the SMILES notation for (3S)-3-[[2-[(2-chloro-6-ethoxyphenyl)methyl]-5-hydroxy-6-methyl-3-oxopyridazin-4-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

The canonical SMILES for (3S)-3-[[2-[(2-chloro-6-ethoxyphenyl)methyl]-5-hydroxy-6-methyl-3-oxopyridazin-4-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is CCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)nn(Cc3c(Cl)cccc3OCC)c2=O)c1.

What is the InChIKey of (3S)-3-[[2-[(2-chloro-6-ethoxyphenyl)methyl]-5-hydroxy-6-methyl-3-oxopyridazin-4-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

The InChIKey is DPVGJLKUPYHLOA-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29ClN4O7/c1-4-37-17-9-6-8-16(12-17)20(13-22(32)33)28-26(36)29-23-24(34)15(3)30-31(25(23)35)14-18-19(27)10-7-11-21(18)38-5-2/h6-12,20,34H,4-5,13-14H2,1-3H3,(H,32,33)(H2,28,29,36)/t20-/m0/s1.

What are the key properties of (3S)-3-[[2-[(2-chloro-6-ethoxyphenyl)methyl]-5-hydroxy-6-methyl-3-oxopyridazin-4-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

(3S)-3-[[2-[(2-chloro-6-ethoxyphenyl)methyl]-5-hydroxy-6-methyl-3-oxopyridazin-4-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid has a molecular weight of 544.99 g/mol, XLogP of 4.09, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[(2-chloro-6-ethoxyphenyl)methyl]-5-hydroxy-6-methyl-3-oxopyridazin-4-yl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 66768651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).