methyl N-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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

C55H65N9O8 — CID 127048236

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cccc(OC4CCCCC4)c2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C55H65N9O8/c1-31(2)47(60-54(67)69-5)51(65)62-23-11-17-43(62)49-56-29-40(58-49)33-20-22-42-36(25-33)27-45-39-21-19-34(28-46(39)72-53(64(42)45)35-13-10-16-38(26-35)71-37-14-8-7-9-15-37)41-30-57-50(59-41)44-18-12-24-63(44)52(66)48(32(3)4)61-55(68)70-6/h10,13,16,19-22,25-32,37,43-44,47-48,53H,7-9,11-12,14-15,17-18,23-24H2,1-6H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t43-,44-,47-,48-,53?/m0/s1
InChIKeyBZUNSQMCWYHXMJ-ZIEJMRAYSA-N
MW980.18 g/mol
LogP9.83
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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 127048236) has the molecular formula C55H65N9O8 and a molecular weight of 980.18 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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 Namemethyl N-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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 CID127048236
Molecular FormulaC55H65N9O8
Molecular Weight980.18 g/mol
Exact Mass979.50
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cccc(OC4CCCCC4)c2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C55H65N9O8/c1-31(2)47(60-54(67)69-5)51(65)62-23-11-17-43(62)49-56-29-40(58-49)33-20-22-42-36(25-33)27-45-39-21-19-34(28-46(39)72-53(64(42)45)35-13-10-16-38(26-35)71-37-14-8-7-9-15-37)41-30-57-50(59-41)44-18-12-24-63(44)52(66)48(32(3)4)61-55(68)70-6/h10,13,16,19-22,25-32,37,43-44,47-48,53H,7-9,11-12,14-15,17-18,23-24H2,1-6H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t43-,44-,47-,48-,53?/m0/s1
InChIKeyBZUNSQMCWYHXMJ-ZIEJMRAYSA-N
XLogP9.83
TPSA198.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.18
LogP ≤ 59.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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 127048236) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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 COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cccc(OC4CCCCC4)c2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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 BZUNSQMCWYHXMJ-ZIEJMRAYSA-N. The full InChI is InChI=1S/C55H65N9O8/c1-31(2)47(60-54(67)69-5)51(65)62-23-11-17-43(62)49-56-29-40(58-49)33-20-22-42-36(25-33)27-45-39-21-19-34(28-46(39)72-53(64(42)45)35-13-10-16-38(26-35)71-37-14-8-7-9-15-37)41-30-57-50(59-41)44-18-12-24-63(44)52(66)48(32(3)4)61-55(68)70-6/h10,13,16,19-22,25-32,37,43-44,47-48,53H,7-9,11-12,14-15,17-18,23-24H2,1-6H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t43-,44-,47-,48-,53?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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 980.18 g/mol, XLogP of 9.83, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-(3-cyclohexyloxyphenyl)-3-[2-[(2S)-1-[(2S)-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 127048236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).