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

C46H51F6N7O9 — CID 138624326

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

methyl N-[(2S)-1-[[(2S)-1-[[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]amino]-4-fluoro-1-oxobutan-2-yl]-(2-fluoroethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138624326) has the molecular formula C46H51F6N7O9 and a molecular weight of 959.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S)-1-[[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]amino]-4-fluoro-1-oxobutan-2-yl]-(2-fluoroethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2S)-1-[[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]amino]-4-fluoro-1-oxobutan-2-yl]-(2-fluoroethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 138624326
• Molecular Formula: C46H51F6N7O9
• Molecular Weight: 959.94 g/mol
• Exact Mass: 959.37
• IUPAC Name: methyl N-[(2S)-1-[[(2S)-1-[[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]amino]-4-fluoro-1-oxobutan-2-yl]-(2-fluoroethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N(CCF)[C@@H](CCF)C(=O)Nc1ccc2c(c1)cc1n2C(c2cc(F)cc(F)c2)Oc2cc(NC(=O)[C@@H]3CC(F)(F)CN3C(=O)[C@@H](NC(=O)OC)C(C)C)ccc2-1)C(C)C
• InChI: InChI=1S/C46H51F6N7O9/c1-23(2)37(55-44(64)66-5)41(62)57(14-13-48)33(11-12-47)39(60)53-29-8-10-32-25(17-29)18-34-31-9-7-30(20-36(31)68-43(59(32)34)26-15-27(49)19-28(50)16-26)54-40(61)35-21-46(51,52)22-58(35)42(63)38(24(3)4)56-45(65)67-6/h7-10,15-20,23-24,33,35,37-38,43H,11-14,21-22H2,1-6H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)/t33-,35-,37-,38-,43?/m0/s1
• InChIKey: DFSBEVZPXUJRLV-WOONDLPKSA-N
• XLogP: 6.93
• TPSA: 189.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.94
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[[(2S)-1-[[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]amino]-4-fluoro-1-oxobutan-2-yl]-(2-fluoroethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138624326) is methyl N-[(2S)-1-[[(2S)-1-[[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]amino]-4-fluoro-1-oxobutan-2-yl]-(2-fluoroethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

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

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

The InChIKey is DFSBEVZPXUJRLV-WOONDLPKSA-N. The full InChI is InChI=1S/C46H51F6N7O9/c1-23(2)37(55-44(64)66-5)41(62)57(14-13-48)33(11-12-47)39(60)53-29-8-10-32-25(17-29)18-34-31-9-7-30(20-36(31)68-43(59(32)34)26-15-27(49)19-28(50)16-26)54-40(61)35-21-46(51,52)22-58(35)42(63)38(24(3)4)56-45(65)67-6/h7-10,15-20,23-24,33,35,37-38,43H,11-14,21-22H2,1-6H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)/t33-,35-,37-,38-,43?/m0/s1.

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

methyl N-[(2S)-1-[[(2S)-1-[[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]amino]-4-fluoro-1-oxobutan-2-yl]-(2-fluoroethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 959.94 g/mol, XLogP of 6.93, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S)-1-[[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]amino]-4-fluoro-1-oxobutan-2-yl]-(2-fluoroethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138624326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).