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

C41H50N8O5 — CID 167225520

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

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 167225520) has the molecular formula C41H50N8O5 and a molecular weight of 734.90 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 167225520
• Molecular Formula: C41H50N8O5
• Molecular Weight: 734.90 g/mol
• Exact Mass: 734.39
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc3c(c2)OCn2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(=O)CC(C)C
• InChI: InChI=1S/C41H50N8O5/c1-7-14-47(37(50)16-24(2)3)22-36-42-20-30(44-36)27-10-12-29-34-18-28-17-26(11-13-32(28)49(34)23-54-35(29)19-27)31-21-43-39(45-31)33-9-8-15-48(33)40(51)38(25(4)5)46-41(52)53-6/h10-13,17-21,24-25,33,38H,7-9,14-16,22-23H2,1-6H3,(H,42,44)(H,43,45)(H,46,52)/t33-,38-/m0/s1
• InChIKey: PZSCMDDBUIHEMV-BAOFOTJISA-N
• XLogP: 7.27
• TPSA: 150.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.90
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 167225520) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CCCN(Cc1ncc(-c2ccc3c(c2)OCn2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(=O)CC(C)C.

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

The InChIKey is PZSCMDDBUIHEMV-BAOFOTJISA-N. The full InChI is InChI=1S/C41H50N8O5/c1-7-14-47(37(50)16-24(2)3)22-36-42-20-30(44-36)27-10-12-29-34-18-28-17-26(11-13-32(28)49(34)23-54-35(29)19-27)31-21-43-39(45-31)33-9-8-15-48(33)40(51)38(25(4)5)46-41(52)53-6/h10-13,17-21,24-25,33,38H,7-9,14-16,22-23H2,1-6H3,(H,42,44)(H,43,45)(H,46,52)/t33-,38-/m0/s1.

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

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 734.90 g/mol, XLogP of 7.27, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 167225520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).