tert-butyl N-[[2-[1-[[1-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropanecarbonyl]amino]cyclopropyl]-4-pyridinyl]methyl]carbamate

C39H37Cl2FN8O5 — CID 67390765

About tert-butyl N-[[2-[1-[[1-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropanecarbonyl]amino]cyclopropyl]-4-pyridinyl]methyl]carbamate

tert-butyl N-[[2-[1-[[1-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropanecarbonyl]amino]cyclopropyl]-4-pyridinyl]methyl]carbamate (PubChem CID 67390765) has the molecular formula C39H37Cl2FN8O5 and a molecular weight of 787.68 g/mol. Its IUPAC name is tert-butyl N-[[2-[1-[[1-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropanecarbonyl]amino]cyclopropyl]-4-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[1-[[1-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropanecarbonyl]amino]cyclopropyl]-4-pyridinyl]methyl]carbamate
• PubChem CID: 67390765
• Molecular Formula: C39H37Cl2FN8O5
• Molecular Weight: 787.68 g/mol
• Exact Mass: 786.22
• IUPAC Name: tert-butyl N-[[2-[1-[[1-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropanecarbonyl]amino]cyclopropyl]-4-pyridinyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccnc(C2(NC(=O)C3(NC(=O)c4cnc5n4C(C)(Cc4ccc(C#N)cc4)C(=O)N5c4cc(Cl)c(F)c(Cl)c4)CC3)CC2)c1
• InChI: InChI=1S/C39H37Cl2FN8O5/c1-36(2,3)55-35(54)46-20-24-9-14-44-29(15-24)38(10-11-38)48-32(52)39(12-13-39)47-31(51)28-21-45-34-49(25-16-26(40)30(42)27(41)17-25)33(53)37(4,50(28)34)18-22-5-7-23(19-43)8-6-22/h5-9,14-17,21H,10-13,18,20H2,1-4H3,(H,46,54)(H,47,51)(H,48,52)
• InChIKey: BEBBBUHAXJTNSF-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 171.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.68
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[1-[[1-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropanecarbonyl]amino]cyclopropyl]-4-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[1-[[1-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropanecarbonyl]amino]cyclopropyl]-4-pyridinyl]methyl]carbamate (CID 67390765) is tert-butyl N-[[2-[1-[[1-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropanecarbonyl]amino]cyclopropyl]-4-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[1-[[1-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropanecarbonyl]amino]cyclopropyl]-4-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[1-[[1-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropanecarbonyl]amino]cyclopropyl]-4-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccnc(C2(NC(=O)C3(NC(=O)c4cnc5n4C(C)(Cc4ccc(C#N)cc4)C(=O)N5c4cc(Cl)c(F)c(Cl)c4)CC3)CC2)c1.

What is the InChIKey of tert-butyl N-[[2-[1-[[1-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropanecarbonyl]amino]cyclopropyl]-4-pyridinyl]methyl]carbamate?

The InChIKey is BEBBBUHAXJTNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37Cl2FN8O5/c1-36(2,3)55-35(54)46-20-24-9-14-44-29(15-24)38(10-11-38)48-32(52)39(12-13-39)47-31(51)28-21-45-34-49(25-16-26(40)30(42)27(41)17-25)33(53)37(4,50(28)34)18-22-5-7-23(19-43)8-6-22/h5-9,14-17,21H,10-13,18,20H2,1-4H3,(H,46,54)(H,47,51)(H,48,52).

What are the key properties of tert-butyl N-[[2-[1-[[1-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropanecarbonyl]amino]cyclopropyl]-4-pyridinyl]methyl]carbamate?

tert-butyl N-[[2-[1-[[1-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropanecarbonyl]amino]cyclopropyl]-4-pyridinyl]methyl]carbamate has a molecular weight of 787.68 g/mol, XLogP of 6.32, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[1-[[1-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropanecarbonyl]amino]cyclopropyl]-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 67390765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).