methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C56H60FN9O8S — CID 122527624

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-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-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-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 122527624) has the molecular formula C56H60FN9O8S and a molecular weight of 1038.22 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-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-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-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: 122527624
• Molecular Formula: C56H60FN9O8S
• Molecular Weight: 1038.22 g/mol
• Exact Mass: 1037.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-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)cc2n3C(c3cc4ccccc4s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C56H60FN9O8S/c1-27(2)48(62-55(69)71-5)52(67)64-15-9-11-40(64)50-58-26-38(61-50)32-19-36(57)47-42-21-33-18-30(13-14-39(33)66(42)54(74-44(47)23-32)46-24-31-10-7-8-12-45(31)75-46)37-25-59-51(60-37)43-22-34-20-41(34)65(43)53(68)49(63-56(70)72-6)35-16-28(3)73-29(4)17-35/h7-8,10,12-14,18-19,21,23-29,34-35,40-41,43,48-49,54H,9,11,15-17,20,22H2,1-6H3,(H,58,61)(H,59,60)(H,62,69)(H,63,70)/t28-,29+,34-,35?,40+,41-,43+,48+,49?,54?/m1/s1
• InChIKey: BAQQWBYFAOHLRN-COVHYVFJSA-N
• XLogP: 10.02
• TPSA: 198.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.22
LogP ≤ 5	10.02
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-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-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-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-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 122527624) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-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-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-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-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-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)cc2n3C(c3cc4ccccc4s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-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 BAQQWBYFAOHLRN-COVHYVFJSA-N. The full InChI is InChI=1S/C56H60FN9O8S/c1-27(2)48(62-55(69)71-5)52(67)64-15-9-11-40(64)50-58-26-38(61-50)32-19-36(57)47-42-21-33-18-30(13-14-39(33)66(42)54(74-44(47)23-32)46-24-31-10-7-8-12-45(31)75-46)37-25-59-51(60-37)43-22-34-20-41(34)65(43)53(68)49(63-56(70)72-6)35-16-28(3)73-29(4)17-35/h7-8,10,12-14,18-19,21,23-29,34-35,40-41,43,48-49,54H,9,11,15-17,20,22H2,1-6H3,(H,58,61)(H,59,60)(H,62,69)(H,63,70)/t28-,29+,34-,35?,40+,41-,43+,48+,49?,54?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-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-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-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 1038.22 g/mol, XLogP of 10.02, 11 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-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-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 122527624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).