(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid

C27H33N5O9 — CID 66920102

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 66920102) has the molecular formula C27H33N5O9 and a molecular weight of 571.59 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 66920102
• Molecular Formula: C27H33N5O9
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.23
• IUPAC Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC/C=C/C(=O)OC)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C27H33N5O9/c1-3-40-27(38)31-15-13-30(14-16-31)26(37)20(11-12-23(33)34)28-25(36)21-18-22(41-17-7-10-24(35)39-2)32(29-21)19-8-5-4-6-9-19/h4-10,18,20H,3,11-17H2,1-2H3,(H,28,36)(H,33,34)/b10-7+/t20-/m0/s1
• InChIKey: KPNGNRSOTWILDK-OSICKASQSA-N
• XLogP: 1.24
• TPSA: 169.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid (CID 66920102) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC/C=C/C(=O)OC)n(-c3ccccc3)n2)CC1.

What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is KPNGNRSOTWILDK-OSICKASQSA-N. The full InChI is InChI=1S/C27H33N5O9/c1-3-40-27(38)31-15-13-30(14-16-31)26(37)20(11-12-23(33)34)28-25(36)21-18-22(41-17-7-10-24(35)39-2)32(29-21)19-8-5-4-6-9-19/h4-10,18,20H,3,11-17H2,1-2H3,(H,28,36)(H,33,34)/b10-7+/t20-/m0/s1.

What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 571.59 g/mol, XLogP of 1.24, 12 rotatable bonds, 2 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-[(E)-4-methoxy-4-oxobut-2-enoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 66920102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).