(4S)-4-[[5-[2-[(2S)-2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C32H39F2N7O9 — CID 66854956

About (4S)-4-[[5-[2-[(2S)-2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

(4S)-4-[[5-[2-[(2S)-2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 66854956) has the molecular formula C32H39F2N7O9 and a molecular weight of 703.70 g/mol. Its IUPAC name is (4S)-4-[[5-[2-[(2S)-2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[5-[2-[(2S)-2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 66854956
• Molecular Formula: C32H39F2N7O9
• Molecular Weight: 703.70 g/mol
• Exact Mass: 703.28
• IUPAC Name: (4S)-4-[[5-[2-[(2S)-2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-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)NC3CC3(F)F)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H39F2N7O9/c1-2-49-31(48)39-15-13-38(14-16-39)30(47)21(10-11-27(43)44)35-28(45)22-17-26(41(37-22)20-7-4-3-5-8-20)50-19-25(42)40-12-6-9-23(40)29(46)36-24-18-32(24,33)34/h3-5,7-8,17,21,23-24H,2,6,9-16,18-19H2,1H3,(H,35,45)(H,36,46)(H,43,44)/t21-,23-,24?/m0/s1
• InChIKey: YNZNAIQWEFWQIV-GXBCDIMNSA-N
• XLogP: 1.03
• 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	703.70
LogP ≤ 5	1.03
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-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[5-[2-[(2S)-2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 66854956) is (4S)-4-[[5-[2-[(2S)-2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-[[5-[2-[(2S)-2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-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)NC3CC3(F)F)n(-c3ccccc3)n2)CC1.

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

The InChIKey is YNZNAIQWEFWQIV-GXBCDIMNSA-N. The full InChI is InChI=1S/C32H39F2N7O9/c1-2-49-31(48)39-15-13-38(14-16-39)30(47)21(10-11-27(43)44)35-28(45)22-17-26(41(37-22)20-7-4-3-5-8-20)50-19-25(42)40-12-6-9-23(40)29(46)36-24-18-32(24,33)34/h3-5,7-8,17,21,23-24H,2,6,9-16,18-19H2,1H3,(H,35,45)(H,36,46)(H,43,44)/t21-,23-,24?/m0/s1.

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

(4S)-4-[[5-[2-[(2S)-2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 703.70 g/mol, XLogP of 1.03, 13 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-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 66854956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).