methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(dimethylcarbamoyl)phenyl]-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

C52H60N10O8 — CID 127049571

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(dimethylcarbamoyl)phenyl]-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(C(=O)N(C)C)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/C52H60N10O8/c1-28(2)43(57-51(66)68-7)48(64)60-20-10-14-39(60)45-53-26-36(55-45)30-17-19-38-34(22-30)24-41-35-18-16-31(25-42(35)70-50(62(38)41)33-13-9-12-32(23-33)47(63)59(5)6)37-27-54-46(56-37)40-15-11-21-61(40)49(65)44(29(3)4)58-52(67)69-8/h9,12-13,16-19,22-29,39-40,43-44,50H,10-11,14-15,20-21H2,1-8H3,(H,53,55)(H,54,56)(H,57,66)(H,58,67)/t39-,40-,43-,44-,50?/m0/s1
InChIKeyDEBOZWLHVVBVSD-RKUGBEGMSA-N
MW953.11 g/mol
LogP7.82
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(dimethylcarbamoyl)phenyl]-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-(dimethylcarbamoyl)phenyl]-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 127049571) has the molecular formula C52H60N10O8 and a molecular weight of 953.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(dimethylcarbamoyl)phenyl]-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-(dimethylcarbamoyl)phenyl]-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 CID127049571
Molecular FormulaC52H60N10O8
Molecular Weight953.11 g/mol
Exact Mass952.46
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(dimethylcarbamoyl)phenyl]-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(C(=O)N(C)C)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/C52H60N10O8/c1-28(2)43(57-51(66)68-7)48(64)60-20-10-14-39(60)45-53-26-36(55-45)30-17-19-38-34(22-30)24-41-35-18-16-31(25-42(35)70-50(62(38)41)33-13-9-12-32(23-33)47(63)59(5)6)37-27-54-46(56-37)40-15-11-21-61(40)49(65)44(29(3)4)58-52(67)69-8/h9,12-13,16-19,22-29,39-40,43-44,50H,10-11,14-15,20-21H2,1-8H3,(H,53,55)(H,54,56)(H,57,66)(H,58,67)/t39-,40-,43-,44-,50?/m0/s1
InChIKeyDEBOZWLHVVBVSD-RKUGBEGMSA-N
XLogP7.82
TPSA209.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.11
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(dimethylcarbamoyl)phenyl]-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-(dimethylcarbamoyl)phenyl]-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-(dimethylcarbamoyl)phenyl]-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 127049571) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(dimethylcarbamoyl)phenyl]-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-(dimethylcarbamoyl)phenyl]-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-(dimethylcarbamoyl)phenyl]-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(C(=O)N(C)C)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-(dimethylcarbamoyl)phenyl]-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 DEBOZWLHVVBVSD-RKUGBEGMSA-N. The full InChI is InChI=1S/C52H60N10O8/c1-28(2)43(57-51(66)68-7)48(64)60-20-10-14-39(60)45-53-26-36(55-45)30-17-19-38-34(22-30)24-41-35-18-16-31(25-42(35)70-50(62(38)41)33-13-9-12-32(23-33)47(63)59(5)6)37-27-54-46(56-37)40-15-11-21-61(40)49(65)44(29(3)4)58-52(67)69-8/h9,12-13,16-19,22-29,39-40,43-44,50H,10-11,14-15,20-21H2,1-8H3,(H,53,55)(H,54,56)(H,57,66)(H,58,67)/t39-,40-,43-,44-,50?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(dimethylcarbamoyl)phenyl]-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-(dimethylcarbamoyl)phenyl]-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 953.11 g/mol, XLogP of 7.82, 12 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-(dimethylcarbamoyl)phenyl]-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 127049571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).