4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C34H45N7O9 — CID 66855661

About 4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 66855661) has the molecular formula C34H45N7O9 and a molecular weight of 695.77 g/mol. Its IUPAC name is 4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 66855661
• Molecular Formula: C34H45N7O9
• Molecular Weight: 695.77 g/mol
• Exact Mass: 695.33
• IUPAC Name: 4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(O[C@H](C)C(=O)N3CCCC3(C(=O)NC)C3CC3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C34H45N7O9/c1-4-49-33(48)39-19-17-38(18-20-39)31(46)25(13-14-28(42)43)36-29(44)26-21-27(41(37-26)24-9-6-5-7-10-24)50-22(2)30(45)40-16-8-15-34(40,23-11-12-23)32(47)35-3/h5-7,9-10,21-23,25H,4,8,11-20H2,1-3H3,(H,35,47)(H,36,44)(H,42,43)/t22-,25?,34?/m1/s1
• InChIKey: LLQKNXYUFPDSCJ-BTKFVAFPSA-N
• XLogP: 1.42
• TPSA: 192.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.77
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of 4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 66855661) is 4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for 4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(O[C@H](C)C(=O)N3CCCC3(C(=O)NC)C3CC3)n(-c3ccccc3)n2)CC1.

What is the InChIKey of 4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is LLQKNXYUFPDSCJ-BTKFVAFPSA-N. The full InChI is InChI=1S/C34H45N7O9/c1-4-49-33(48)39-19-17-38(18-20-39)31(46)25(13-14-28(42)43)36-29(44)26-21-27(41(37-26)24-9-6-5-7-10-24)50-22(2)30(45)40-16-8-15-34(40,23-11-12-23)32(47)35-3/h5-7,9-10,21-23,25H,4,8,11-20H2,1-3H3,(H,35,47)(H,36,44)(H,42,43)/t22-,25?,34?/m1/s1.

What are the key properties of 4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 695.77 g/mol, XLogP of 1.42, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(2R)-1-[2-cyclopropyl-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 66855661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).