methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(1R,3S,5R)-2-[2-(2,2-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

C57H64FN9O9 — CID 139292387

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(1R,3S,5R)-2-[2-(2,2-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-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(1R,3S,5R)-2-[2-(2,2-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 139292387) has the molecular formula C57H64FN9O9 and a molecular weight of 1038.19 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(1R,3S,5R)-2-[2-(2,2-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-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(1R,3S,5R)-2-[2-(2,2-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: 139292387
• Molecular Formula: C57H64FN9O9
• Molecular Weight: 1038.19 g/mol
• Exact Mass: 1037.48
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(1R,3S,5R)-2-[2-(2,2-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(c3ccc4c(c3)OCCC4)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1CCOC(C)(C)C1
• InChI: InChI=1S/C57H64FN9O9/c1-29(2)48(63-55(70)72-5)52(68)65-16-7-10-41(65)50-59-28-39(62-50)34-20-37(58)47-43-22-35-19-31(13-14-40(35)67(43)54(76-46(47)25-34)32-12-11-30-9-8-17-74-45(30)24-32)38-27-60-51(61-38)44-23-36-21-42(36)66(44)53(69)49(64-56(71)73-6)33-15-18-75-57(3,4)26-33/h11-14,19-20,22,24-25,27-29,33,36,41-42,44,48-49,54H,7-10,15-18,21,23,26H2,1-6H3,(H,59,62)(H,60,61)(H,63,70)(H,64,71)/t33?,36-,41+,42-,44+,48+,49?,54?/m1/s1
• InChIKey: BCAWSYDUGRKGBH-INYRCRRTSA-N
• XLogP: 9.13
• TPSA: 207.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.19
LogP ≤ 5	9.13
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-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(1R,3S,5R)-2-[2-(2,2-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-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(1R,3S,5R)-2-[2-(2,2-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 139292387) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(1R,3S,5R)-2-[2-(2,2-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-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(1R,3S,5R)-2-[2-(2,2-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-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(1R,3S,5R)-2-[2-(2,2-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(c3ccc4c(c3)OCCC4)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1CCOC(C)(C)C1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(1R,3S,5R)-2-[2-(2,2-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 BCAWSYDUGRKGBH-INYRCRRTSA-N. The full InChI is InChI=1S/C57H64FN9O9/c1-29(2)48(63-55(70)72-5)52(68)65-16-7-10-41(65)50-59-28-39(62-50)34-20-37(58)47-43-22-35-19-31(13-14-40(35)67(43)54(76-46(47)25-34)32-12-11-30-9-8-17-74-45(30)24-32)38-27-60-51(61-38)44-23-36-21-42(36)66(44)53(69)49(64-56(71)73-6)33-15-18-75-57(3,4)26-33/h11-14,19-20,22,24-25,27-29,33,36,41-42,44,48-49,54H,7-10,15-18,21,23,26H2,1-6H3,(H,59,62)(H,60,61)(H,63,70)(H,64,71)/t33?,36-,41+,42-,44+,48+,49?,54?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(1R,3S,5R)-2-[2-(2,2-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-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(1R,3S,5R)-2-[2-(2,2-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 1038.19 g/mol, XLogP of 9.13, 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-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(1R,3S,5R)-2-[2-(2,2-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 139292387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).