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

C43H52N10O7 — CID 66620147

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

methyl N-[1-[2-[5-[4-[2-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(methylcarbamoyl)imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66620147) has the molecular formula C43H52N10O7 and a molecular weight of 820.95 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[2-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(methylcarbamoyl)imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[2-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(methylcarbamoyl)imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 66620147
• Molecular Formula: C43H52N10O7
• Molecular Weight: 820.95 g/mol
• Exact Mass: 820.40
• IUPAC Name: methyl N-[1-[2-[5-[4-[2-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(methylcarbamoyl)imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)N1CC(c2ncc(-c3ccc(C#Cc4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)N(C(=O)C(NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C43H52N10O7/c1-25(2)35(49-42(57)59-6)39(54)52-20-8-9-33(52)37-45-21-31(47-37)29-16-12-27(13-17-29)10-11-28-14-18-30(19-15-28)32-22-46-38(48-32)34-23-51(41(56)44-5)24-53(34)40(55)36(26(3)4)50-43(58)60-7/h12-19,21-22,25-26,33-36H,8-9,20,23-24H2,1-7H3,(H,44,56)(H,45,47)(H,46,48)(H,49,57)(H,50,58)
• InChIKey: IIXNOHFIWQSTNC-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 206.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	820.95
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[5-[4-[2-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(methylcarbamoyl)imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66620147) is methyl N-[1-[2-[5-[4-[2-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(methylcarbamoyl)imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[5-[4-[2-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(methylcarbamoyl)imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CNC(=O)N1CC(c2ncc(-c3ccc(C#Cc4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)N(C(=O)C(NC(=O)OC)C(C)C)C1.

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

The InChIKey is IIXNOHFIWQSTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N10O7/c1-25(2)35(49-42(57)59-6)39(54)52-20-8-9-33(52)37-45-21-31(47-37)29-16-12-27(13-17-29)10-11-28-14-18-30(19-15-28)32-22-46-38(48-32)34-23-51(41(56)44-5)24-53(34)40(55)36(26(3)4)50-43(58)60-7/h12-19,21-22,25-26,33-36H,8-9,20,23-24H2,1-7H3,(H,44,56)(H,45,47)(H,46,48)(H,49,57)(H,50,58).

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

methyl N-[1-[2-[5-[4-[2-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(methylcarbamoyl)imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 820.95 g/mol, XLogP of 4.77, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[2-[4-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(methylcarbamoyl)imidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66620147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).