methyl N-[1-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C46H58N8O6 — CID 123193994

About methyl N-[1-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123193994) has the molecular formula C46H58N8O6 and a molecular weight of 819.02 g/mol. Its IUPAC name is methyl N-[1-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123193994
• Molecular Formula: C46H58N8O6
• Molecular Weight: 819.02 g/mol
• Exact Mass: 818.45
• IUPAC Name: methyl N-[1-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N(Cc1ncc(-c2ccc(C#Cc3ccc(-c4cnc(CN(CC5(C)CC5)C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)CC1(C)CC1)C(C)C
• InChI: InChI=1S/C46H58N8O6/c1-29(2)39(51-43(57)59-7)41(55)53(27-45(5)19-20-45)25-37-47-23-35(49-37)33-15-11-31(12-16-33)9-10-32-13-17-34(18-14-32)36-24-48-38(50-36)26-54(28-46(6)21-22-46)42(56)40(30(3)4)52-44(58)60-8/h11-18,23-24,29-30,39-40H,19-22,25-28H2,1-8H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)
• InChIKey: NVVFQEICUQGMAR-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.02
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123193994) is methyl N-[1-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N(Cc1ncc(-c2ccc(C#Cc3ccc(-c4cnc(CN(CC5(C)CC5)C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)CC1(C)CC1)C(C)C.

What is the InChIKey of methyl N-[1-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NVVFQEICUQGMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N8O6/c1-29(2)39(51-43(57)59-7)41(55)53(27-45(5)19-20-45)25-37-47-23-35(49-37)33-15-11-31(12-16-33)9-10-32-13-17-34(18-14-32)36-24-48-38(50-36)26-54(28-46(6)21-22-46)42(56)40(30(3)4)52-44(58)60-8/h11-18,23-24,29-30,39-40H,19-22,25-28H2,1-8H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58).

What are the key properties of methyl N-[1-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 819.02 g/mol, XLogP of 6.89, 16 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-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123193994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).