tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate

C33H42F2N6O7 — CID 167537579

About tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate

tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate (PubChem CID 167537579) has the molecular formula C33H42F2N6O7 and a molecular weight of 672.73 g/mol. Its IUPAC name is tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate
• PubChem CID: 167537579
• Molecular Formula: C33H42F2N6O7
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.31
• IUPAC Name: tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC(=O)CCC(=O)NCc1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)(F)C[C@H]3C#N)NC1=O)C2
• InChI: InChI=1S/C33H42F2N6O7/c1-32(2,3)48-31(47)37-11-5-8-24(42)9-10-27(43)38-16-20-6-4-7-21-17-40(18-25(20)21)28(44)13-22-12-26(39-29(22)45)30(46)41-19-33(34,35)14-23(41)15-36/h4,6-7,22-23,26H,5,8-14,16-19H2,1-3H3,(H,37,47)(H,38,43)(H,39,45)/t22-,23-,26-/m0/s1
• InChIKey: FZDONVGHOREMIP-FXSPECFOSA-N
• XLogP: 2.45
• TPSA: 178.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate?

The IUPAC name of tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate (CID 167537579) is tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate.

What is the SMILES notation for tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate?

The canonical SMILES for tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)CCC(=O)NCc1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)(F)C[C@H]3C#N)NC1=O)C2.

What is the InChIKey of tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate?

The InChIKey is FZDONVGHOREMIP-FXSPECFOSA-N. The full InChI is InChI=1S/C33H42F2N6O7/c1-32(2,3)48-31(47)37-11-5-8-24(42)9-10-27(43)38-16-20-6-4-7-21-17-40(18-25(20)21)28(44)13-22-12-26(39-29(22)45)30(46)41-19-33(34,35)14-23(41)15-36/h4,6-7,22-23,26H,5,8-14,16-19H2,1-3H3,(H,37,47)(H,38,43)(H,39,45)/t22-,23-,26-/m0/s1.

What are the key properties of tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate?

tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate has a molecular weight of 672.73 g/mol, XLogP of 2.45, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4,7-dioxoheptyl]carbamate is sourced from PubChem (CID 167537579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).