methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H54N8O6 — CID 66837363

About methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66837363) has the molecular formula C48H54N8O6 and a molecular weight of 839.01 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 66837363
• Molecular Formula: C48H54N8O6
• Molecular Weight: 839.01 g/mol
• Exact Mass: 838.42
• IUPAC Name: methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1cnc(-c2ccc3c(c2)c(-c2cccc(OC)c2)c2n3COc3cc(-c4cnc([C@@H]5CCCN5C(=O)CC(C)C)[nH]4)ccc3-2)[nH]1)C(C)C
• InChI: InChI=1S/C48H54N8O6/c1-27(2)20-41(57)54-18-9-13-39(54)46-50-24-35(51-46)29-14-16-33-40(23-29)62-26-56-37-17-15-31(22-34(37)42(44(33)56)30-10-7-11-32(21-30)60-5)45-49-25-36(52-45)38-12-8-19-55(38)47(58)43(28(3)4)53-48(59)61-6/h7,10-11,14-17,21-25,27-28,38-39,43H,8-9,12-13,18-20,26H2,1-6H3,(H,49,52)(H,50,51)(H,53,59)/t38-,39-,43?/m0/s1
• InChIKey: CPZVITNJWGWNIC-KOUUANMZSA-N
• XLogP: 8.87
• TPSA: 159.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.01
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66837363) is methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1cnc(-c2ccc3c(c2)c(-c2cccc(OC)c2)c2n3COc3cc(-c4cnc([C@@H]5CCCN5C(=O)CC(C)C)[nH]4)ccc3-2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CPZVITNJWGWNIC-KOUUANMZSA-N. The full InChI is InChI=1S/C48H54N8O6/c1-27(2)20-41(57)54-18-9-13-39(54)46-50-24-35(51-46)29-14-16-33-40(23-29)62-26-56-37-17-15-31(22-34(37)42(44(33)56)30-10-7-11-32(21-30)60-5)45-49-25-36(52-45)38-12-8-19-55(38)47(58)43(28(3)4)53-48(59)61-6/h7,10-11,14-17,21-25,27-28,38-39,43H,8-9,12-13,18-20,26H2,1-6H3,(H,49,52)(H,50,51)(H,53,59)/t38-,39-,43?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 839.01 g/mol, XLogP of 8.87, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[2-[12-(3-methoxyphenyl)-3-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66837363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).