methyl N-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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

C51H59N9O8 — CID 56952367

About methyl N-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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 56952367) has the molecular formula C51H59N9O8 and a molecular weight of 926.09 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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: 56952367
• Molecular Formula: C51H59N9O8
• Molecular Weight: 926.09 g/mol
• Exact Mass: 925.45
• IUPAC Name: methyl N-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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: CCOc1cccc(C2Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)ccc3-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)C(C)C)[nH]5)ccc4n32)c1
• InChI: InChI=1S/C51H59N9O8/c1-8-67-34-13-9-12-32(23-34)49-60-38-19-17-30(36-26-52-45(54-36)39-14-10-20-58(39)47(61)43(28(2)3)56-50(63)65-6)22-33(38)24-41(60)35-18-16-31(25-42(35)68-49)37-27-53-46(55-37)40-15-11-21-59(40)48(62)44(29(4)5)57-51(64)66-7/h9,12-13,16-19,22-29,39-40,43-44,49H,8,10-11,14-15,20-21H2,1-7H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t39-,40-,43+,44+,49?/m0/s1
• InChIKey: OTKUJRRNPZTUOS-UATBDYFYSA-N
• XLogP: 8.51
• TPSA: 198.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.09
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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 56952367) is methyl N-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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 CCOc1cccc(C2Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)ccc3-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)C(C)C)[nH]5)ccc4n32)c1.

What is the InChIKey of methyl N-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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 OTKUJRRNPZTUOS-UATBDYFYSA-N. The full InChI is InChI=1S/C51H59N9O8/c1-8-67-34-13-9-12-32(23-34)49-60-38-19-17-30(36-26-52-45(54-36)39-14-10-20-58(39)47(61)43(28(2)3)56-50(63)65-6)22-33(38)24-41(60)35-18-16-31(25-42(35)68-49)37-27-53-46(55-37)40-15-11-21-59(40)48(62)44(29(4)5)57-51(64)66-7/h9,12-13,16-19,22-29,39-40,43-44,49H,8,10-11,14-15,20-21H2,1-7H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t39-,40-,43+,44+,49?/m0/s1.

What are the key properties of methyl N-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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 926.09 g/mol, XLogP of 8.51, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(2S)-2-[5-[6-(3-ethoxyphenyl)-3-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-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 56952367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).