4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid

C34H38N4O7 — CID 24830442

About 4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid

4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 24830442) has the molecular formula C34H38N4O7 and a molecular weight of 614.70 g/mol. Its IUPAC name is 4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid
• PubChem CID: 24830442
• Molecular Formula: C34H38N4O7
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.27
• IUPAC Name: 4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)c2cc(C3CC3COC)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C34H38N4O7/c1-3-45-34(43)38-15-13-37(14-16-38)32(40)30(17-22-9-11-24(12-10-22)33(41)42)36-31(39)29-20-25(27-18-26(27)21-44-2)19-28(35-29)23-7-5-4-6-8-23/h4-12,19-20,26-27,30H,3,13-18,21H2,1-2H3,(H,36,39)(H,41,42)/t26?,27?,30-/m0/s1
• InChIKey: XNPQKNXVGFMNQC-VSBJFVJKSA-N
• XLogP: 3.84
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid?

The IUPAC name of 4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid (CID 24830442) is 4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid.

What is the SMILES notation for 4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid?

The canonical SMILES for 4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid is CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)c2cc(C3CC3COC)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of 4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid?

The InChIKey is XNPQKNXVGFMNQC-VSBJFVJKSA-N. The full InChI is InChI=1S/C34H38N4O7/c1-3-45-34(43)38-15-13-37(14-16-38)32(40)30(17-22-9-11-24(12-10-22)33(41)42)36-31(39)29-20-25(27-18-26(27)21-44-2)19-28(35-29)23-7-5-4-6-8-23/h4-12,19-20,26-27,30H,3,13-18,21H2,1-2H3,(H,36,39)(H,41,42)/t26?,27?,30-/m0/s1.

What are the key properties of 4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid?

4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 614.70 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 24830442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).