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

C56H64FN9O9 — CID 139292546

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-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-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-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 139292546) has the molecular formula C56H64FN9O9 and a molecular weight of 1026.18 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-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-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-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: 139292546
• Molecular Formula: C56H64FN9O9
• Molecular Weight: 1026.18 g/mol
• Exact Mass: 1025.48
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-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)N1CCC[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)C1C[C@@H](C)O[C@H](C)C1
• InChI: InChI=1S/C56H64FN9O9/c1-29(2)48(62-55(69)71-5)52(67)64-17-7-11-42(64)51-59-28-40(61-51)35-23-38(57)47-44-24-36-22-33(15-16-41(36)66(44)54(75-46(47)26-35)34-14-13-32-10-9-19-73-45(32)25-34)39-27-58-50(60-39)43-12-8-18-65(43)53(68)49(63-56(70)72-6)37-20-30(3)74-31(4)21-37/h13-16,22-31,37,42-43,48-49,54H,7-12,17-21H2,1-6H3,(H,58,60)(H,59,61)(H,62,69)(H,63,70)/t30-,31-,42+,43+,48+,49?,54?/m1/s1
• InChIKey: BQCHPGNYPMKJOS-MRKROPBTSA-N
• XLogP: 9.13
• TPSA: 207.26 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	1026.18
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-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-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-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-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 139292546) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-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-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-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-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-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)N1CCC[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)C1C[C@@H](C)O[C@H](C)C1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-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 BQCHPGNYPMKJOS-MRKROPBTSA-N. The full InChI is InChI=1S/C56H64FN9O9/c1-29(2)48(62-55(69)71-5)52(67)64-17-7-11-42(64)51-59-28-40(61-51)35-23-38(57)47-44-24-36-22-33(15-16-41(36)66(44)54(75-46(47)26-35)34-14-13-32-10-9-19-73-45(32)25-34)39-27-58-50(60-39)43-12-8-18-65(43)53(68)49(63-56(70)72-6)37-20-30(3)74-31(4)21-37/h13-16,22-31,37,42-43,48-49,54H,7-12,17-21H2,1-6H3,(H,58,60)(H,59,61)(H,62,69)(H,63,70)/t30-,31-,42+,43+,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-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-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-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-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 1026.18 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-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-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 139292546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).