methyl N-[1-[2-[5-[1-fluoro-3-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H58FN9O8S — CID 144668915

About methyl N-[1-[2-[5-[1-fluoro-3-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[1-fluoro-3-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144668915) has the molecular formula C49H58FN9O8S and a molecular weight of 952.12 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[1-fluoro-3-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[1-fluoro-3-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144668915
• Molecular Formula: C49H58FN9O8S
• Molecular Weight: 952.12 g/mol
• Exact Mass: 951.41
• IUPAC Name: methyl N-[1-[2-[5-[1-fluoro-3-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(Cc1ncc(-c2cc(F)c3c(c2)OC(c2ccc(CC(C)(C)OC)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C49H58FN9O8S/c1-9-16-57(41(60)25-53-47(62)64-6)26-40-51-23-34(54-40)29-19-32(50)42-37-20-30-18-28(33-24-52-44(55-33)36-11-10-17-58(36)45(61)43(27(2)3)56-48(63)65-7)12-14-35(30)59(37)46(67-38(42)21-29)39-15-13-31(68-39)22-49(4,5)66-8/h12-15,18-21,23-24,27,36,43,46H,9-11,16-17,22,25-26H2,1-8H3,(H,51,54)(H,52,55)(H,53,62)(H,56,63)
• InChIKey: MAGYUGNWFNKXDU-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 198.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.12
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[1-fluoro-3-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[1-fluoro-3-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144668915) is methyl N-[1-[2-[5-[1-fluoro-3-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-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-[1-fluoro-3-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[1-fluoro-3-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(Cc1ncc(-c2cc(F)c3c(c2)OC(c2ccc(CC(C)(C)OC)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[1-[2-[5-[1-fluoro-3-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MAGYUGNWFNKXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58FN9O8S/c1-9-16-57(41(60)25-53-47(62)64-6)26-40-51-23-34(54-40)29-19-32(50)42-37-20-30-18-28(33-24-52-44(55-33)36-11-10-17-58(36)45(61)43(27(2)3)56-48(63)65-7)12-14-35(30)59(37)46(67-38(42)21-29)39-15-13-31(68-39)22-49(4,5)66-8/h12-15,18-21,23-24,27,36,43,46H,9-11,16-17,22,25-26H2,1-8H3,(H,51,54)(H,52,55)(H,53,62)(H,56,63).

What are the key properties of methyl N-[1-[2-[5-[1-fluoro-3-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[1-fluoro-3-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 952.12 g/mol, XLogP of 8.33, 16 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-[1-fluoro-3-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144668915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).