methyl N-[1-[2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C55H66N10O8S — CID 123876475

About methyl N-[1-[2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123876475) has the molecular formula C55H66N10O8S and a molecular weight of 1027.26 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123876475
• Molecular Formula: C55H66N10O8S
• Molecular Weight: 1027.26 g/mol
• Exact Mass: 1026.48
• IUPAC Name: methyl N-[1-[2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(C)c3c(c2)OC(c2cnc(C4CCC4)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C5CC(C)OC(C)C5)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C55H66N10O8S/c1-28(2)46(61-54(68)70-6)51(66)63-17-9-13-40(63)49-57-26-38(60-49)34-19-29(3)45-42-23-35-22-33(15-16-39(35)65(42)53(73-43(45)24-34)44-27-58-50(74-44)32-11-8-12-32)37-25-56-48(59-37)41-14-10-18-64(41)52(67)47(62-55(69)71-7)36-20-30(4)72-31(5)21-36/h15-16,19,22-28,30-32,36,40-41,46-47,53H,8-14,17-18,20-21H2,1-7H3,(H,56,59)(H,57,60)(H,61,68)(H,62,69)
• InChIKey: KBMLBLMKHZAHOV-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 210.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.26
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123876475) is methyl N-[1-[2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(C)c3c(c2)OC(c2cnc(C4CCC4)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C5CC(C)OC(C)C5)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KBMLBLMKHZAHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H66N10O8S/c1-28(2)46(61-54(68)70-6)51(66)63-17-9-13-40(63)49-57-26-38(60-49)34-19-29(3)45-42-23-35-22-33(15-16-39(35)65(42)53(73-43(45)24-34)44-27-58-50(74-44)32-11-8-12-32)37-25-56-48(59-37)41-14-10-18-64(41)52(67)47(62-55(69)71-7)36-20-30(4)72-31(5)21-36/h15-16,19,22-28,30-32,36,40-41,46-47,53H,8-14,17-18,20-21H2,1-7H3,(H,56,59)(H,57,60)(H,61,68)(H,62,69).

What are the key properties of methyl N-[1-[2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1027.26 g/mol, XLogP of 9.70, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123876475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).