[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C46H53N9O6 — CID 66837444

About [(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 66837444) has the molecular formula C46H53N9O6 and a molecular weight of 827.99 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 66837444
• Molecular Formula: C46H53N9O6
• Molecular Weight: 827.99 g/mol
• Exact Mass: 827.41
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)[C@H](N)C(O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cccc(O)c2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]4)ccc32)[nH]1
• InChI: InChI=1S/C46H53N9O6/c1-24(2)39(47)43(57)53-16-6-10-35(53)41-49-23-33(51-41)27-12-14-31-37-20-29-18-26(13-15-34(29)55(37)45(61-38(31)21-27)28-8-5-9-30(56)19-28)32-22-48-42(50-32)36-11-7-17-54(36)44(58)40(25(3)4)52-46(59)60/h5,8-9,12-15,18-25,35-36,39-40,43,45,52,56-57H,6-7,10-11,16-17,47H2,1-4H3,(H,48,50)(H,49,51)(H,59,60)/t35-,36-,39-,40-,43?,45?/m0/s1
• InChIKey: ZANPSEWJQOJGIG-BRRJEAEFSA-N
• XLogP: 7.13
• TPSA: 210.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.99
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 66837444) is [(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)[C@H](N)C(O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cccc(O)c2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]4)ccc32)[nH]1.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is ZANPSEWJQOJGIG-BRRJEAEFSA-N. The full InChI is InChI=1S/C46H53N9O6/c1-24(2)39(47)43(57)53-16-6-10-35(53)41-49-23-33(51-41)27-12-14-31-37-20-29-18-26(13-15-34(29)55(37)45(61-38(31)21-27)28-8-5-9-30(56)19-28)32-22-48-42(50-32)36-11-7-17-54(36)44(58)40(25(3)4)52-46(59)60/h5,8-9,12-15,18-25,35-36,39-40,43,45,52,56-57H,6-7,10-11,16-17,47H2,1-4H3,(H,48,50)(H,49,51)(H,59,60)/t35-,36-,39-,40-,43?,45?/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 827.99 g/mol, XLogP of 7.13, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-hydroxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 66837444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).