(4S)-4-[[5-[1-(butylcarbamoyl)cyclobutyl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C31H42N6O8 — CID 66920248

About (4S)-4-[[5-[1-(butylcarbamoyl)cyclobutyl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

(4S)-4-[[5-[1-(butylcarbamoyl)cyclobutyl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 66920248) has the molecular formula C31H42N6O8 and a molecular weight of 626.71 g/mol. Its IUPAC name is (4S)-4-[[5-[1-(butylcarbamoyl)cyclobutyl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[5-[1-(butylcarbamoyl)cyclobutyl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 66920248
• Molecular Formula: C31H42N6O8
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.31
• IUPAC Name: (4S)-4-[[5-[1-(butylcarbamoyl)cyclobutyl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CCCCNC(=O)C1(Oc2cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N3CCN(C(=O)OCC)CC3)nn2-c2ccccc2)CCC1
• InChI: InChI=1S/C31H42N6O8/c1-3-5-16-32-29(42)31(14-9-15-31)45-25-21-24(34-37(25)22-10-7-6-8-11-22)27(40)33-23(12-13-26(38)39)28(41)35-17-19-36(20-18-35)30(43)44-4-2/h6-8,10-11,21,23H,3-5,9,12-20H2,1-2H3,(H,32,42)(H,33,40)(H,38,39)/t23-/m0/s1
• InChIKey: HHPGTZPHZKFXMK-QHCPKHFHSA-N
• XLogP: 2.35
• TPSA: 172.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[5-[1-(butylcarbamoyl)cyclobutyl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 66920248) is (4S)-4-[[5-[1-(butylcarbamoyl)cyclobutyl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-[[5-[1-(butylcarbamoyl)cyclobutyl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCCCNC(=O)C1(Oc2cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N3CCN(C(=O)OCC)CC3)nn2-c2ccccc2)CCC1.

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

The InChIKey is HHPGTZPHZKFXMK-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H42N6O8/c1-3-5-16-32-29(42)31(14-9-15-31)45-25-21-24(34-37(25)22-10-7-6-8-11-22)27(40)33-23(12-13-26(38)39)28(41)35-17-19-36(20-18-35)30(43)44-4-2/h6-8,10-11,21,23H,3-5,9,12-20H2,1-2H3,(H,32,42)(H,33,40)(H,38,39)/t23-/m0/s1.

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

(4S)-4-[[5-[1-(butylcarbamoyl)cyclobutyl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 626.71 g/mol, XLogP of 2.35, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[5-[1-(butylcarbamoyl)cyclobutyl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 66920248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).