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

C45H51F2N7O9 — CID 138624309

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

methyl N-[(2S)-1-[(2S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138624309) has the molecular formula C45H51F2N7O9 and a molecular weight of 871.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 138624309
• Molecular Formula: C45H51F2N7O9
• Molecular Weight: 871.94 g/mol
• Exact Mass: 871.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)OC(c1cc(F)cc(F)c1)n1c-2cc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)ccc21)C(C)C
• InChI: InChI=1S/C45H51F2N7O9/c1-23(2)37(50-44(59)61-5)41(57)52-15-7-9-33(52)39(55)48-29-12-14-32-25(19-29)20-35-31-13-11-30(22-36(31)63-43(54(32)35)26-17-27(46)21-28(47)18-26)49-40(56)34-10-8-16-53(34)42(58)38(24(3)4)51-45(60)62-6/h11-14,17-24,33-34,37-38,43H,7-10,15-16H2,1-6H3,(H,48,55)(H,49,56)(H,50,59)(H,51,60)/t33-,34-,37-,38-,43?/m0/s1
• InChIKey: IMXUIAIDGCTKHZ-LFXHXMRTSA-N
• XLogP: 6.15
• TPSA: 189.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.94
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138624309) is methyl N-[(2S)-1-[(2S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)OC(c1cc(F)cc(F)c1)n1c-2cc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)ccc21)C(C)C.

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

The InChIKey is IMXUIAIDGCTKHZ-LFXHXMRTSA-N. The full InChI is InChI=1S/C45H51F2N7O9/c1-23(2)37(50-44(59)61-5)41(57)52-15-7-9-33(52)39(55)48-29-12-14-32-25(19-29)20-35-31-13-11-30(22-36(31)63-43(54(32)35)26-17-27(46)21-28(47)18-26)49-40(56)34-10-8-16-53(34)42(58)38(24(3)4)51-45(60)62-6/h11-14,17-24,33-34,37-38,43H,7-10,15-16H2,1-6H3,(H,48,55)(H,49,56)(H,50,59)(H,51,60)/t33-,34-,37-,38-,43?/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 871.94 g/mol, XLogP of 6.15, 11 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)-2-[[6-(3,5-difluorophenyl)-3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138624309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).