(4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C31H41N5O9 — CID 66920224

About (4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

(4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 66920224) has the molecular formula C31H41N5O9 and a molecular weight of 627.70 g/mol. Its IUPAC name is (4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 66920224
• Molecular Formula: C31H41N5O9
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.29
• IUPAC Name: (4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3(C(=O)OCC)CCC3)n(-c3ccccc3CC)n2)CC1
• InChI: InChI=1S/C31H41N5O9/c1-4-21-10-7-8-11-24(21)36-25(45-31(14-9-15-31)29(41)43-5-2)20-23(33-36)27(39)32-22(12-13-26(37)38)28(40)34-16-18-35(19-17-34)30(42)44-6-3/h7-8,10-11,20,22H,4-6,9,12-19H2,1-3H3,(H,32,39)(H,37,38)/t22-/m0/s1
• InChIKey: OQZHQURTYQEOAZ-QFIPXVFZSA-N
• XLogP: 2.56
• TPSA: 169.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 66920224) is (4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3(C(=O)OCC)CCC3)n(-c3ccccc3CC)n2)CC1.

What is the InChIKey of (4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is OQZHQURTYQEOAZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H41N5O9/c1-4-21-10-7-8-11-24(21)36-25(45-31(14-9-15-31)29(41)43-5-2)20-23(33-36)27(39)32-22(12-13-26(37)38)28(40)34-16-18-35(19-17-34)30(42)44-6-3/h7-8,10-11,20,22H,4-6,9,12-19H2,1-3H3,(H,32,39)(H,37,38)/t22-/m0/s1.

What are the key properties of (4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

(4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 627.70 g/mol, XLogP of 2.56, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[5-(1-ethoxycarbonylcyclobutyl)oxy-1-(2-ethylphenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 66920224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).