(2R)-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanoic acid

C43H52F2N4O6S — CID 158328520

About (2R)-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanoic acid

(2R)-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanoic acid (PubChem CID 158328520) has the molecular formula C43H52F2N4O6S and a molecular weight of 790.97 g/mol. Its IUPAC name is (2R)-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanoic acid
• PubChem CID: 158328520
• Molecular Formula: C43H52F2N4O6S
• Molecular Weight: 790.97 g/mol
• Exact Mass: 790.36
• IUPAC Name: (2R)-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC1CCNC1)C(=O)CSC[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C43H52F2N4O6S/c1-43(2,3)41(37-21-31(35-22-33(44)13-14-36(35)45)26-47(37)24-29-10-6-4-7-11-29)49(25-30-17-18-46-23-30)40(53)28-56-27-32(42(54)55)20-34(50)12-8-5-9-19-48-38(51)15-16-39(48)52/h4,6-7,10-11,13-16,21-22,26,30,32,41,46H,5,8-9,12,17-20,23-25,27-28H2,1-3H3,(H,54,55)/t30?,32-,41-/m0/s1
• InChIKey: MJEZFSCXYWIKFE-VJNGWWSISA-N
• XLogP: 6.89
• TPSA: 129.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.97
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanoic acid?

The IUPAC name of (2R)-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanoic acid (CID 158328520) is (2R)-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanoic acid.

What is the SMILES notation for (2R)-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanoic acid?

The canonical SMILES for (2R)-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC1CCNC1)C(=O)CSC[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.

What is the InChIKey of (2R)-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanoic acid?

The InChIKey is MJEZFSCXYWIKFE-VJNGWWSISA-N. The full InChI is InChI=1S/C43H52F2N4O6S/c1-43(2,3)41(37-21-31(35-22-33(44)13-14-36(35)45)26-47(37)24-29-10-6-4-7-11-29)49(25-30-17-18-46-23-30)40(53)28-56-27-32(42(54)55)20-34(50)12-8-5-9-19-48-38(51)15-16-39(48)52/h4,6-7,10-11,13-16,21-22,26,30,32,41,46H,5,8-9,12,17-20,23-25,27-28H2,1-3H3,(H,54,55)/t30?,32-,41-/m0/s1.

What are the key properties of (2R)-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanoic acid?

(2R)-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanoic acid has a molecular weight of 790.97 g/mol, XLogP of 6.89, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanylmethyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanoic acid is sourced from PubChem (CID 158328520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).