(4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C33H42FN7O9 — CID 66854927

About (4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

(4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 66854927) has the molecular formula C33H42FN7O9 and a molecular weight of 699.74 g/mol. Its IUPAC name is (4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 66854927
• Molecular Formula: C33H42FN7O9
• Molecular Weight: 699.74 g/mol
• Exact Mass: 699.30
• IUPAC Name: (4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)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(OCC(=O)N3CCC[C@H]3C(=O)NCC3CC3)n(-c3cccc(F)c3)n2)CC1
• InChI: InChI=1S/C33H42FN7O9/c1-2-49-33(48)39-15-13-38(14-16-39)32(47)24(10-11-29(43)44)36-30(45)25-18-28(41(37-25)23-6-3-5-22(34)17-23)50-20-27(42)40-12-4-7-26(40)31(46)35-19-21-8-9-21/h3,5-6,17-18,21,24,26H,2,4,7-16,19-20H2,1H3,(H,35,46)(H,36,45)(H,43,44)/t24-,26-/m0/s1
• InChIKey: IDCOSZICFRXKOV-AHWVRZQESA-N
• XLogP: 1.17
• TPSA: 192.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.74
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 66854927) is (4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)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(OCC(=O)N3CCC[C@H]3C(=O)NCC3CC3)n(-c3cccc(F)c3)n2)CC1.

What is the InChIKey of (4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is IDCOSZICFRXKOV-AHWVRZQESA-N. The full InChI is InChI=1S/C33H42FN7O9/c1-2-49-33(48)39-15-13-38(14-16-39)32(47)24(10-11-29(43)44)36-30(45)25-18-28(41(37-25)23-6-3-5-22(34)17-23)50-20-27(42)40-12-4-7-26(40)31(46)35-19-21-8-9-21/h3,5-6,17-18,21,24,26H,2,4,7-16,19-20H2,1H3,(H,35,46)(H,36,45)(H,43,44)/t24-,26-/m0/s1.

What are the key properties of (4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

(4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 699.74 g/mol, XLogP of 1.17, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 66854927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).