methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H49F4N7O9 — CID 138624298

About methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138624298) has the molecular formula C45H49F4N7O9 and a molecular weight of 907.92 g/mol. Its IUPAC name is methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 138624298
• Molecular Formula: C45H49F4N7O9
• Molecular Weight: 907.92 g/mol
• Exact Mass: 907.35
• IUPAC Name: methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C[C@@H](F)C[C@H]1C(=O)Nc1ccc2c(c1)cc1n2C(c2cc(F)cc(F)c2)Oc2cc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)[C@@H](NC(=O)OC)C(C)C)ccc2-1)C(C)C
• InChI: InChI=1S/C45H49F4N7O9/c1-21(2)37(52-44(61)63-5)41(59)54-19-27(48)16-34(54)39(57)50-29-8-10-32-23(13-29)14-33-31-9-7-30(18-36(31)65-43(56(32)33)24-11-25(46)15-26(47)12-24)51-40(58)35-17-28(49)20-55(35)42(60)38(22(3)4)53-45(62)64-6/h7-15,18,21-22,27-28,34-35,37-38,43H,16-17,19-20H2,1-6H3,(H,50,57)(H,51,58)(H,52,61)(H,53,62)/t27-,28+,34-,35-,37?,38-,43?/m0/s1
• InChIKey: WBHVWLZHUQUYMN-OGRXQRFLSA-N
• XLogP: 6.04
• TPSA: 189.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.92
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138624298) is methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C[C@@H](F)C[C@H]1C(=O)Nc1ccc2c(c1)cc1n2C(c2cc(F)cc(F)c2)Oc2cc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)[C@@H](NC(=O)OC)C(C)C)ccc2-1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WBHVWLZHUQUYMN-OGRXQRFLSA-N. The full InChI is InChI=1S/C45H49F4N7O9/c1-21(2)37(52-44(61)63-5)41(59)54-19-27(48)16-34(54)39(57)50-29-8-10-32-23(13-29)14-33-31-9-7-30(18-36(31)65-43(56(32)33)24-11-25(46)15-26(47)12-24)51-40(58)35-17-28(49)20-55(35)42(60)38(22(3)4)53-45(62)64-6/h7-15,18,21-22,27-28,34-35,37-38,43H,16-17,19-20H2,1-6H3,(H,50,57)(H,51,58)(H,52,61)(H,53,62)/t27-,28+,34-,35-,37?,38-,43?/m0/s1.

What are the key properties of methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 907.92 g/mol, XLogP of 6.04, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138624298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).