methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(2S)-1-[2-(2,2-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 118532151

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(2S)-1-[2-(2,2-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-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(2S)-1-[2-(2,2-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 118532151) has the molecular formula C55H66N10O8S and a molecular weight of 1027.26 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(2S)-1-[2-(2,2-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-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(2S)-1-[2-(2,2-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: 118532151
• Molecular Formula: C55H66N10O8S
• Molecular Weight: 1027.26 g/mol
• Exact Mass: 1026.48
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(2S)-1-[2-(2,2-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)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cnc(C4CCC4)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(C)c3-2)[nH]1)C1CCOC(C)(C)C1
• InChI: InChI=1S/C55H66N10O8S/c1-29(2)45(61-53(68)70-6)50(66)63-18-9-13-39(63)48-57-27-37(60-48)34-21-30(3)44-41-23-35-22-32(15-16-38(35)65(41)52(73-42(44)24-34)43-28-58-49(74-43)31-11-8-12-31)36-26-56-47(59-36)40-14-10-19-64(40)51(67)46(62-54(69)71-7)33-17-20-72-55(4,5)25-33/h15-16,21-24,26-29,31,33,39-40,45-46,52H,8-14,17-20,25H2,1-7H3,(H,56,59)(H,57,60)(H,61,68)(H,62,69)/t33?,39-,40-,45-,46?,52?/m0/s1
• InChIKey: XNSSFEWNCQQHCL-BWZUHAKBSA-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-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(2S)-1-[2-(2,2-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-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(2S)-1-[2-(2,2-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 118532151) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(2S)-1-[2-(2,2-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-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(2S)-1-[2-(2,2-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-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(2S)-1-[2-(2,2-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)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cnc(C4CCC4)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(C)c3-2)[nH]1)C1CCOC(C)(C)C1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(2S)-1-[2-(2,2-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 XNSSFEWNCQQHCL-BWZUHAKBSA-N. The full InChI is InChI=1S/C55H66N10O8S/c1-29(2)45(61-53(68)70-6)50(66)63-18-9-13-39(63)48-57-27-37(60-48)34-21-30(3)44-41-23-35-22-32(15-16-38(35)65(41)52(73-42(44)24-34)43-28-58-49(74-43)31-11-8-12-31)36-26-56-47(59-36)40-14-10-19-64(40)51(67)46(62-54(69)71-7)33-17-20-72-55(4,5)25-33/h15-16,21-24,26-29,31,33,39-40,45-46,52H,8-14,17-20,25H2,1-7H3,(H,56,59)(H,57,60)(H,61,68)(H,62,69)/t33?,39-,40-,45-,46?,52?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(2S)-1-[2-(2,2-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-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(2S)-1-[2-(2,2-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-[(2S)-1-[(2S)-2-[5-[6-(2-cyclobutyl-1,3-thiazol-5-yl)-10-[2-[(2S)-1-[2-(2,2-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 118532151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).