methyl N-[1-[(2S)-2-[5-[5-ethyl-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-indeno[1,2-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H55N9O6 — CID 134388422

About methyl N-[1-[(2S)-2-[5-[5-ethyl-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-indeno[1,2-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[5-ethyl-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-indeno[1,2-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134388422) has the molecular formula C45H55N9O6 and a molecular weight of 817.99 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[5-ethyl-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-indeno[1,2-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[5-ethyl-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-indeno[1,2-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134388422
• Molecular Formula: C45H55N9O6
• Molecular Weight: 817.99 g/mol
• Exact Mass: 817.43
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[5-ethyl-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-indeno[1,2-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCn1c2c(c3cc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc31)Cc1cc(-c3cnc([C@@H]4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)ccc1-2
• InChI: InChI=1S/C45H55N9O6/c1-8-52-34-16-14-27(33-23-47-41(49-33)36-12-10-18-54(36)43(56)38(25(4)5)51-45(58)60-7)20-30(34)31-21-28-19-26(13-15-29(28)39(31)52)32-22-46-40(48-32)35-11-9-17-53(35)42(55)37(24(2)3)50-44(57)59-6/h13-16,19-20,22-25,35-38H,8-12,17-18,21H2,1-7H3,(H,46,48)(H,47,49)(H,50,57)(H,51,58)/t35-,36-,37?,38?/m0/s1
• InChIKey: VLWJIJJRNCIRRC-FPDGTTLZSA-N
• XLogP: 7.10
• TPSA: 179.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.99
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[5-ethyl-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-indeno[1,2-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[5-ethyl-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-indeno[1,2-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134388422) is methyl N-[1-[(2S)-2-[5-[5-ethyl-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-indeno[1,2-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[5-ethyl-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-indeno[1,2-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[5-ethyl-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-indeno[1,2-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCn1c2c(c3cc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc31)Cc1cc(-c3cnc([C@@H]4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)ccc1-2.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[5-ethyl-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-indeno[1,2-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VLWJIJJRNCIRRC-FPDGTTLZSA-N. The full InChI is InChI=1S/C45H55N9O6/c1-8-52-34-16-14-27(33-23-47-41(49-33)36-12-10-18-54(36)43(56)38(25(4)5)51-45(58)60-7)20-30(34)31-21-28-19-26(13-15-29(28)39(31)52)32-22-46-40(48-32)35-11-9-17-53(35)42(55)37(24(2)3)50-44(57)59-6/h13-16,19-20,22-25,35-38H,8-12,17-18,21H2,1-7H3,(H,46,48)(H,47,49)(H,50,57)(H,51,58)/t35-,36-,37?,38?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[5-ethyl-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-indeno[1,2-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[5-ethyl-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-indeno[1,2-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 817.99 g/mol, XLogP of 7.10, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[5-ethyl-2-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-indeno[1,2-b]indol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134388422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).