methyl N-[1-[[5-[4-[5-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-(2-ethynyl-4-methoxybut-3-enyl)amino]ethenyl]-1H-imidazol-5-yl]cyclohepta-1,3,4,6-tetraen-1-yl]phenyl]-1H-imidazol-2-yl]methyl-(2,3-dimethylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C53H58N8O6 — CID 123319961

About methyl N-[1-[[5-[4-[5-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-(2-ethynyl-4-methoxybut-3-enyl)amino]ethenyl]-1H-imidazol-5-yl]cyclohepta-1,3,4,6-tetraen-1-yl]phenyl]-1H-imidazol-2-yl]methyl-(2,3-dimethylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[5-[4-[5-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-(2-ethynyl-4-methoxybut-3-enyl)amino]ethenyl]-1H-imidazol-5-yl]cyclohepta-1,3,4,6-tetraen-1-yl]phenyl]-1H-imidazol-2-yl]methyl-(2,3-dimethylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123319961) has the molecular formula C53H58N8O6 and a molecular weight of 903.10 g/mol. Its IUPAC name is methyl N-[1-[[5-[4-[5-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-(2-ethynyl-4-methoxybut-3-enyl)amino]ethenyl]-1H-imidazol-5-yl]cyclohepta-1,3,4,6-tetraen-1-yl]phenyl]-1H-imidazol-2-yl]methyl-(2,3-dimethylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[5-[4-[5-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-(2-ethynyl-4-methoxybut-3-enyl)amino]ethenyl]-1H-imidazol-5-yl]cyclohepta-1,3,4,6-tetraen-1-yl]phenyl]-1H-imidazol-2-yl]methyl-(2,3-dimethylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123319961
• Molecular Formula: C53H58N8O6
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.45
• IUPAC Name: methyl N-[1-[[5-[4-[5-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-(2-ethynyl-4-methoxybut-3-enyl)amino]ethenyl]-1H-imidazol-5-yl]cyclohepta-1,3,4,6-tetraen-1-yl]phenyl]-1H-imidazol-2-yl]methyl-(2,3-dimethylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C#CC(C=COC)CN(C(=C)c1ncc(C2=C=CC=C(c3ccc(-c4cnc(CN(C(=O)C(NC(=O)OC)C(C)C)C5C(C)C5C)[nH]4)cc3)C=C2)[nH]1)C(=O)C(NC(=O)C1CC1)c1ccccc1
• InChI: InChI=1S/C53H58N8O6/c1-9-36(26-27-66-7)30-60(52(64)47(41-14-11-10-12-15-41)58-50(62)42-24-25-42)35(6)49-55-29-44(57-49)39-17-13-16-37(18-21-39)38-19-22-40(23-20-38)43-28-54-45(56-43)31-61(48-33(4)34(48)5)51(63)46(32(2)3)59-53(65)67-8/h1,10-16,18-23,26-29,32-34,36,42,46-48H,6,24-25,30-31H2,2-5,7-8H3,(H,54,56)(H,55,57)(H,58,62)(H,59,65)
• InChIKey: VOKZAOMMCDVIDD-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.10
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[5-[4-[5-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-(2-ethynyl-4-methoxybut-3-enyl)amino]ethenyl]-1H-imidazol-5-yl]cyclohepta-1,3,4,6-tetraen-1-yl]phenyl]-1H-imidazol-2-yl]methyl-(2,3-dimethylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[5-[4-[5-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-(2-ethynyl-4-methoxybut-3-enyl)amino]ethenyl]-1H-imidazol-5-yl]cyclohepta-1,3,4,6-tetraen-1-yl]phenyl]-1H-imidazol-2-yl]methyl-(2,3-dimethylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123319961) is methyl N-[1-[[5-[4-[5-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-(2-ethynyl-4-methoxybut-3-enyl)amino]ethenyl]-1H-imidazol-5-yl]cyclohepta-1,3,4,6-tetraen-1-yl]phenyl]-1H-imidazol-2-yl]methyl-(2,3-dimethylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[5-[4-[5-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-(2-ethynyl-4-methoxybut-3-enyl)amino]ethenyl]-1H-imidazol-5-yl]cyclohepta-1,3,4,6-tetraen-1-yl]phenyl]-1H-imidazol-2-yl]methyl-(2,3-dimethylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[5-[4-[5-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-(2-ethynyl-4-methoxybut-3-enyl)amino]ethenyl]-1H-imidazol-5-yl]cyclohepta-1,3,4,6-tetraen-1-yl]phenyl]-1H-imidazol-2-yl]methyl-(2,3-dimethylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is C#CC(C=COC)CN(C(=C)c1ncc(C2=C=CC=C(c3ccc(-c4cnc(CN(C(=O)C(NC(=O)OC)C(C)C)C5C(C)C5C)[nH]4)cc3)C=C2)[nH]1)C(=O)C(NC(=O)C1CC1)c1ccccc1.

What is the InChIKey of methyl N-[1-[[5-[4-[5-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-(2-ethynyl-4-methoxybut-3-enyl)amino]ethenyl]-1H-imidazol-5-yl]cyclohepta-1,3,4,6-tetraen-1-yl]phenyl]-1H-imidazol-2-yl]methyl-(2,3-dimethylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VOKZAOMMCDVIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N8O6/c1-9-36(26-27-66-7)30-60(52(64)47(41-14-11-10-12-15-41)58-50(62)42-24-25-42)35(6)49-55-29-44(57-49)39-17-13-16-37(18-21-39)38-19-22-40(23-20-38)43-28-54-45(56-43)31-61(48-33(4)34(48)5)51(63)46(32(2)3)59-53(65)67-8/h1,10-16,18-23,26-29,32-34,36,42,46-48H,6,24-25,30-31H2,2-5,7-8H3,(H,54,56)(H,55,57)(H,58,62)(H,59,65).

What are the key properties of methyl N-[1-[[5-[4-[5-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-(2-ethynyl-4-methoxybut-3-enyl)amino]ethenyl]-1H-imidazol-5-yl]cyclohepta-1,3,4,6-tetraen-1-yl]phenyl]-1H-imidazol-2-yl]methyl-(2,3-dimethylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[5-[4-[5-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-(2-ethynyl-4-methoxybut-3-enyl)amino]ethenyl]-1H-imidazol-5-yl]cyclohepta-1,3,4,6-tetraen-1-yl]phenyl]-1H-imidazol-2-yl]methyl-(2,3-dimethylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 903.10 g/mol, XLogP of 7.83, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[5-[4-[5-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-(2-ethynyl-4-methoxybut-3-enyl)amino]ethenyl]-1H-imidazol-5-yl]cyclohepta-1,3,4,6-tetraen-1-yl]phenyl]-1H-imidazol-2-yl]methyl-(2,3-dimethylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123319961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).