tert-butyl N-[[2-[1-[[1-[[(5R)-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 67390761

IUPACtert-butyl N-[[2-[1-[[1-[[(5R)-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
SMILESCC(C)(C)OC(=O)NCc1ccnc(C2(NC(=O)C3(NC(=O)c4cnc5n4[C@](C)(Cc4ccc(C#N)cc4)C(=O)N5c4cc(Cl)c(F)c(Cl)c4)CC3)CC2)c1
InChIInChI=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)/t37-/m1/s1
InChIKeyBEBBBUHAXJTNSF-DIPNUNPCSA-N
MW787.68 g/mol
LogP6.32
Rot. Bonds10

About tert-butyl N-[[2-[1-[[1-[[(5R)-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-[[(5R)-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 67390761) has the molecular formula C39H37Cl2FN8O5 and a molecular weight of 787.68 g/mol. Its IUPAC name is tert-butyl N-[[2-[1-[[1-[[(5R)-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 Nametert-butyl N-[[2-[1-[[1-[[(5R)-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 CID67390761
Molecular FormulaC39H37Cl2FN8O5
Molecular Weight787.68 g/mol
Exact Mass786.22
IUPAC Nametert-butyl N-[[2-[1-[[1-[[(5R)-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
SMILESCC(C)(C)OC(=O)NCc1ccnc(C2(NC(=O)C3(NC(=O)c4cnc5n4[C@](C)(Cc4ccc(C#N)cc4)C(=O)N5c4cc(Cl)c(F)c(Cl)c4)CC3)CC2)c1
InChIInChI=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)/t37-/m1/s1
InChIKeyBEBBBUHAXJTNSF-DIPNUNPCSA-N
XLogP6.32
TPSA171.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.68
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[2-[1-[[1-[[(5R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[1-[[1-[[(5R)-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-[[(5R)-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 67390761) is tert-butyl N-[[2-[1-[[1-[[(5R)-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-[[(5R)-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-[[(5R)-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)c4cnc5n4[C@](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-[[(5R)-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-DIPNUNPCSA-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)/t37-/m1/s1.
What are the key properties of tert-butyl N-[[2-[1-[[1-[[(5R)-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-[[(5R)-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-[[(5R)-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 67390761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).