(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid

C31H40FN7O9 — CID 87205252

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 87205252) has the molecular formula C31H40FN7O9 and a molecular weight of 673.70 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 87205252
• Molecular Formula: C31H40FN7O9
• Molecular Weight: 673.70 g/mol
• Exact Mass: 673.29
• IUPAC Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)NC3(C(=O)NCCF)CCC3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C31H40FN7O9/c1-2-47-30(46)38-17-15-37(16-18-38)28(44)22(9-10-26(41)42)34-27(43)23-19-25(39(36-23)21-7-4-3-5-8-21)48-20-24(40)35-31(11-6-12-31)29(45)33-14-13-32/h3-5,7-8,19,22H,2,6,9-18,20H2,1H3,(H,33,45)(H,34,43)(H,35,40)(H,41,42)/t22-/m0/s1
• InChIKey: UFWVYESJIYVCDC-QFIPXVFZSA-N
• XLogP: 0.64
• TPSA: 201.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.70
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid (CID 87205252) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)NC3(C(=O)NCCF)CCC3)n(-c3ccccc3)n2)CC1.

What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is UFWVYESJIYVCDC-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H40FN7O9/c1-2-47-30(46)38-17-15-37(16-18-38)28(44)22(9-10-26(41)42)34-27(43)23-19-25(39(36-23)21-7-4-3-5-8-21)48-20-24(40)35-31(11-6-12-31)29(45)33-14-13-32/h3-5,7-8,19,22H,2,6,9-18,20H2,1H3,(H,33,45)(H,34,43)(H,35,40)(H,41,42)/t22-/m0/s1.

What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 673.70 g/mol, XLogP of 0.64, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[[1-(2-fluoroethylcarbamoyl)cyclobutyl]amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87205252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).