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

C32H39F2N7O9 — CID 66855130

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

(4S)-4-[[5-[2-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3,4-difluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 66855130) has the molecular formula C32H39F2N7O9 and a molecular weight of 703.70 g/mol. Its IUPAC name is (4S)-4-[[5-[2-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3,4-difluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[5-[2-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3,4-difluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 66855130
• Molecular Formula: C32H39F2N7O9
• Molecular Weight: 703.70 g/mol
• Exact Mass: 703.28
• IUPAC Name: (4S)-4-[[5-[2-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3,4-difluorophenyl)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)NC3CC3)n(-c3ccc(F)c(F)c3)n2)CC1
• InChI: InChI=1S/C32H39F2N7O9/c1-2-49-32(48)39-14-12-38(13-15-39)31(47)23(9-10-28(43)44)36-29(45)24-17-27(41(37-24)20-7-8-21(33)22(34)16-20)50-18-26(42)40-11-3-4-25(40)30(46)35-19-5-6-19/h7-8,16-17,19,23,25H,2-6,9-15,18H2,1H3,(H,35,46)(H,36,45)(H,43,44)/t23-,25-/m0/s1
• InChIKey: UTUHZVUNFZCMHS-ZCYQVOJMSA-N
• XLogP: 1.06
• 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	1.06
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-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3,4-difluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[5-[2-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3,4-difluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 66855130) is (4S)-4-[[5-[2-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3,4-difluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-[[5-[2-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3,4-difluorophenyl)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)NC3CC3)n(-c3ccc(F)c(F)c3)n2)CC1.

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

The InChIKey is UTUHZVUNFZCMHS-ZCYQVOJMSA-N. The full InChI is InChI=1S/C32H39F2N7O9/c1-2-49-32(48)39-14-12-38(13-15-39)31(47)23(9-10-28(43)44)36-29(45)24-17-27(41(37-24)20-7-8-21(33)22(34)16-20)50-18-26(42)40-11-3-4-25(40)30(46)35-19-5-6-19/h7-8,16-17,19,23,25H,2-6,9-15,18H2,1H3,(H,35,46)(H,36,45)(H,43,44)/t23-,25-/m0/s1.

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

(4S)-4-[[5-[2-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3,4-difluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 703.70 g/mol, XLogP of 1.06, 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-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3,4-difluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 66855130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).