3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethyl]propanamide

C41H48F3N5O5S — CID 135134018

About 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethyl]propanamide

3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethyl]propanamide (PubChem CID 135134018) has the molecular formula C41H48F3N5O5S and a molecular weight of 779.93 g/mol. Its IUPAC name is 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxocyclopent-3-en-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]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethyl]propanamide
• PubChem CID: 135134018
• Molecular Formula: C41H48F3N5O5S
• Molecular Weight: 779.93 g/mol
• Exact Mass: 779.33
• IUPAC Name: 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethyl]propanamide
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)CSCCC(=O)NCCNC(=O)CC1C(=O)C=CC1=O
• InChI: InChI=1S/C41H48F3N5O5S/c1-41(2,3)40(34-17-27(30-18-29(42)9-10-32(30)43)23-48(34)22-26-7-5-4-6-8-26)49(24-28-20-45-21-33(28)44)39(54)25-55-16-13-37(52)46-14-15-47-38(53)19-31-35(50)11-12-36(31)51/h4-12,17-18,23,28,31,33,40,45H,13-16,19-22,24-25H2,1-3H3,(H,46,52)(H,47,53)/t28-,33-,40?/m0/s1
• InChIKey: DYQUKOAISYDSTC-KPRYHKFUSA-N
• XLogP: 5.02
• TPSA: 129.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.93
LogP ≤ 5	5.02
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': 'beta-keto/anhydride', '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]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxocyclopent-3-en-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]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethyl]propanamide (CID 135134018) is 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxocyclopent-3-en-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]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxocyclopent-3-en-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]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethyl]propanamide is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)CSCCC(=O)NCCNC(=O)CC1C(=O)C=CC1=O.

What is the InChIKey of 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethyl]propanamide?

The InChIKey is DYQUKOAISYDSTC-KPRYHKFUSA-N. The full InChI is InChI=1S/C41H48F3N5O5S/c1-41(2,3)40(34-17-27(30-18-29(42)9-10-32(30)43)23-48(34)22-26-7-5-4-6-8-26)49(24-28-20-45-21-33(28)44)39(54)25-55-16-13-37(52)46-14-15-47-38(53)19-31-35(50)11-12-36(31)51/h4-12,17-18,23,28,31,33,40,45H,13-16,19-22,24-25H2,1-3H3,(H,46,52)(H,47,53)/t28-,33-,40?/m0/s1.

What are the key properties of 3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethyl]propanamide?

3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethyl]propanamide has a molecular weight of 779.93 g/mol, XLogP of 5.02, 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]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanyl-N-[2-[[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]amino]ethyl]propanamide is sourced from PubChem (CID 135134018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).