methyl N-[1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-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

C54H64FN9O8S — CID 123793852

About methyl N-[1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-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-[1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-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 123793852) has the molecular formula C54H64FN9O8S and a molecular weight of 1018.23 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-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-[1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-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: 123793852
• Molecular Formula: C54H64FN9O8S
• Molecular Weight: 1018.23 g/mol
• Exact Mass: 1017.46
• IUPAC Name: methyl N-[1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-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: CCCN(Cc1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C4CC4)s3)Oc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(=O)C(NC(=O)OC)C1CC(C)OC(C)C1
• InChI: InChI=1S/C54H64FN9O8S/c1-8-17-62(50(65)48(61-54(68)70-7)35-19-29(4)71-30(5)20-35)27-45-56-25-37(58-45)32-13-14-39-34(21-32)23-41-46-36(55)22-33(24-42(46)72-52(64(39)41)44-16-15-43(73-44)31-11-12-31)38-26-57-49(59-38)40-10-9-18-63(40)51(66)47(28(2)3)60-53(67)69-6/h13-16,21-26,28-31,35,40,47-48,52H,8-12,17-20,27H2,1-7H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)
• InChIKey: FKULDNKXJVAQCN-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 198.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.23
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-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-[1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-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 123793852) is methyl N-[1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-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-[1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-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-[1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-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 CCCN(Cc1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C4CC4)s3)Oc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(=O)C(NC(=O)OC)C1CC(C)OC(C)C1.

What is the InChIKey of methyl N-[1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-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 FKULDNKXJVAQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64FN9O8S/c1-8-17-62(50(65)48(61-54(68)70-7)35-19-29(4)71-30(5)20-35)27-45-56-25-37(58-45)32-13-14-39-34(21-32)23-41-46-36(55)22-33(24-42(46)72-52(64(39)41)44-16-15-43(73-44)31-11-12-31)38-26-57-49(59-38)40-10-9-18-63(40)51(66)47(28(2)3)60-53(67)69-6/h13-16,21-26,28-31,35,40,47-48,52H,8-12,17-20,27H2,1-7H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68).

What are the key properties of methyl N-[1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-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-[1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-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 1018.23 g/mol, XLogP of 9.82, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-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 123793852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).