methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(1R,3S,5R)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-12,12a-dihydro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H60F2N10O7S — CID 77106496

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(1R,3S,5R)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-12,12a-dihydro-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-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(1R,3S,5R)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-12,12a-dihydro-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 77106496) has the molecular formula C52H60F2N10O7S and a molecular weight of 1007.18 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(1R,3S,5R)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-12,12a-dihydro-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-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(1R,3S,5R)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-12,12a-dihydro-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: 77106496
• Molecular Formula: C52H60F2N10O7S
• Molecular Weight: 1007.18 g/mol
• Exact Mass: 1006.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(1R,3S,5R)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-12,12a-dihydro-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)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3c(c2)CC2c4c(F)cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4OC(c4cnc(C5CCCC5)s4)N32)[nH]1)C(C)(C)F
• InChI: InChI=1S/C52H60F2N10O7S/c1-25(2)42(60-50(67)69-5)47(65)62-15-9-12-35(62)44-55-23-33(59-44)28-17-31(53)41-37-19-29-16-27(13-14-34(29)64(37)49(71-39(41)21-28)40-24-57-46(72-40)26-10-7-8-11-26)32-22-56-45(58-32)38-20-30-18-36(30)63(38)48(66)43(52(3,4)54)61-51(68)70-6/h13-14,16-17,21-26,30,35-38,42-43,49H,7-12,15,18-20H2,1-6H3,(H,55,59)(H,56,58)(H,60,67)(H,61,68)/t30-,35+,36-,37?,38+,42+,43?,49?/m1/s1
• InChIKey: IUXFDSAWJWCTNM-VVEZYQDVSA-N
• XLogP: 9.09
• TPSA: 200.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.18
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(1R,3S,5R)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-12,12a-dihydro-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-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(1R,3S,5R)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-12,12a-dihydro-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 77106496) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(1R,3S,5R)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-12,12a-dihydro-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-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(1R,3S,5R)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-12,12a-dihydro-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-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(1R,3S,5R)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-12,12a-dihydro-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)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3c(c2)CC2c4c(F)cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4OC(c4cnc(C5CCCC5)s4)N32)[nH]1)C(C)(C)F.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(1R,3S,5R)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-12,12a-dihydro-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 IUXFDSAWJWCTNM-VVEZYQDVSA-N. The full InChI is InChI=1S/C52H60F2N10O7S/c1-25(2)42(60-50(67)69-5)47(65)62-15-9-12-35(62)44-55-23-33(59-44)28-17-31(53)41-37-19-29-16-27(13-14-34(29)64(37)49(71-39(41)21-28)40-24-57-46(72-40)26-10-7-8-11-26)32-22-56-45(58-32)38-20-30-18-36(30)63(38)48(66)43(52(3,4)54)61-51(68)70-6/h13-14,16-17,21-26,30,35-38,42-43,49H,7-12,15,18-20H2,1-6H3,(H,55,59)(H,56,58)(H,60,67)(H,61,68)/t30-,35+,36-,37?,38+,42+,43?,49?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(1R,3S,5R)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-12,12a-dihydro-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-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(1R,3S,5R)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-12,12a-dihydro-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 1007.18 g/mol, XLogP of 9.09, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(1R,3S,5R)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-12,12a-dihydro-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 77106496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).