methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H57N9O6 — CID 123427414

About methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123427414) has the molecular formula C44H57N9O6 and a molecular weight of 808.00 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123427414
• Molecular Formula: C44H57N9O6
• Molecular Weight: 808.00 g/mol
• Exact Mass: 807.44
• IUPAC Name: methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(C(=O)C(NC(=O)OC)C(C)C)C(C)c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c3ccn4C)cc2)[nH]1
• InChI: InChI=1S/C44H57N9O6/c1-10-20-52(41(54)36(25(2)3)49-43(56)58-8)27(6)39-45-23-33(47-39)29-15-13-28(14-16-29)30-17-18-32(38-31(30)19-22-51(38)7)34-24-46-40(48-34)35-12-11-21-53(35)42(55)37(26(4)5)50-44(57)59-9/h13-19,22-27,35-37H,10-12,20-21H2,1-9H3,(H,45,47)(H,46,48)(H,49,56)(H,50,57)
• InChIKey: RKLZVNAOVVONML-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 179.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.00
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123427414) is methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-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-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(C(=O)C(NC(=O)OC)C(C)C)C(C)c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c3ccn4C)cc2)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RKLZVNAOVVONML-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N9O6/c1-10-20-52(41(54)36(25(2)3)49-43(56)58-8)27(6)39-45-23-33(47-39)29-15-13-28(14-16-29)30-17-18-32(38-31(30)19-22-51(38)7)34-24-46-40(48-34)35-12-11-21-53(35)42(55)37(26(4)5)50-44(57)59-9/h13-19,22-27,35-37H,10-12,20-21H2,1-9H3,(H,45,47)(H,46,48)(H,49,56)(H,50,57).

What are the key properties of methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 808.00 g/mol, XLogP of 7.35, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123427414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).