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

C45H51F4N7O8 — CID 145420622

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

methyl N-[(2S)-1-[(2S)-2-[[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 145420622) has the molecular formula C45H51F4N7O8 and a molecular weight of 893.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 145420622
• Molecular Formula: C45H51F4N7O8
• Molecular Weight: 893.94 g/mol
• Exact Mass: 893.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNc1ccc2c(c1)O[C@@H](c1c(F)c(F)cc(F)c1F)n1c-2cc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)ccc21)C(C)C
• InChI: InChI=1S/C45H51F4N7O8/c1-22(2)38(52-44(60)62-5)41(58)54-15-7-9-27(54)21-50-25-11-13-28-33-18-24-17-26(51-40(57)32-10-8-16-55(32)42(59)39(23(3)4)53-45(61)63-6)12-14-31(24)56(33)43(64-34(28)19-25)35-36(48)29(46)20-30(47)37(35)49/h11-14,17-20,22-23,27,32,38-39,43,50H,7-10,15-16,21H2,1-6H3,(H,51,57)(H,52,60)(H,53,61)/t27-,32-,38-,39-,43-/m0/s1
• InChIKey: WGFQFBPCZMLIPR-OEIFQAOFSA-N
• XLogP: 6.90
• TPSA: 172.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.94
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 145420622) is methyl N-[(2S)-1-[(2S)-2-[[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNc1ccc2c(c1)O[C@@H](c1c(F)c(F)cc(F)c1F)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-[[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WGFQFBPCZMLIPR-OEIFQAOFSA-N. The full InChI is InChI=1S/C45H51F4N7O8/c1-22(2)38(52-44(60)62-5)41(58)54-15-7-9-27(54)21-50-25-11-13-28-33-18-24-17-26(51-40(57)32-10-8-16-55(32)42(59)39(23(3)4)53-45(61)63-6)12-14-31(24)56(33)43(64-34(28)19-25)35-36(48)29(46)20-30(47)37(35)49/h11-14,17-20,22-23,27,32,38-39,43,50H,7-10,15-16,21H2,1-6H3,(H,51,57)(H,52,60)(H,53,61)/t27-,32-,38-,39-,43-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 893.94 g/mol, XLogP of 6.90, 12 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-[[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 145420622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).