3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]propanamide

C40H48F2N6O5S — CID 121428708

About 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]propanamide

3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]propanamide (PubChem CID 121428708) has the molecular formula C40H48F2N6O5S and a molecular weight of 762.92 g/mol. Its IUPAC name is 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]propanamide
• PubChem CID: 121428708
• Molecular Formula: C40H48F2N6O5S
• Molecular Weight: 762.92 g/mol
• Exact Mass: 762.34
• IUPAC Name: 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]propanamide
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC1CCNC1)C(=O)CSCCC(=O)NCCNC(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C40H48F2N6O5S/c1-40(2,3)39(33-19-29(31-20-30(41)9-10-32(31)42)24-46(33)22-27-7-5-4-6-8-27)48(23-28-13-15-43-21-28)38(53)26-54-18-14-34(49)44-16-17-45-35(50)25-47-36(51)11-12-37(47)52/h4-12,19-20,24,28,39,43H,13-18,21-23,25-26H2,1-3H3,(H,44,49)(H,45,50)
• InChIKey: WDIGMDKZVCFRDK-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 132.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.92
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
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 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]propanamide?

The IUPAC name of 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]propanamide (CID 121428708) is 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]propanamide.

What is the SMILES notation for 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]propanamide?

The canonical SMILES for 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]propanamide is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC1CCNC1)C(=O)CSCCC(=O)NCCNC(=O)CN1C(=O)C=CC1=O.

What is the InChIKey of 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]propanamide?

The InChIKey is WDIGMDKZVCFRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F2N6O5S/c1-40(2,3)39(33-19-29(31-20-30(41)9-10-32(31)42)24-46(33)22-27-7-5-4-6-8-27)48(23-28-13-15-43-21-28)38(53)26-54-18-14-34(49)44-16-17-45-35(50)25-47-36(51)11-12-37(47)52/h4-12,19-20,24,28,39,43H,13-18,21-23,25-26H2,1-3H3,(H,44,49)(H,45,50).

What are the key properties of 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]propanamide?

3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]propanamide has a molecular weight of 762.92 g/mol, XLogP of 4.29, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]propanamide is sourced from PubChem (CID 121428708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).