methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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

C50H55F2N9O7S — CID 76955759

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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(-c2cc(F)c3c(c2)OC(c2sc(C4CC4)cc2F)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/C50H55F2N9O7S/c1-24(2)41(57-49(64)66-5)46(62)59-15-7-9-35(59)44-53-22-32(55-44)27-13-14-34-29(17-27)19-37-40-30(51)18-28(20-38(40)68-48(61(34)37)43-31(52)21-39(69-43)26-11-12-26)33-23-54-45(56-33)36-10-8-16-60(36)47(63)42(25(3)4)58-50(65)67-6/h13-14,17-26,35-36,41-42,48H,7-12,15-16H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t35-,36-,41-,42-,48?/m0/s1
InChIKeyNGSRIMSSSCINSC-IBRBUKOESA-N
MW964.11 g/mol
LogP9.33
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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 76955759) has the molecular formula C50H55F2N9O7S and a molecular weight of 964.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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 CID76955759
Molecular FormulaC50H55F2N9O7S
Molecular Weight964.11 g/mol
Exact Mass963.39
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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(-c2cc(F)c3c(c2)OC(c2sc(C4CC4)cc2F)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/C50H55F2N9O7S/c1-24(2)41(57-49(64)66-5)46(62)59-15-7-9-35(59)44-53-22-32(55-44)27-13-14-34-29(17-27)19-37-40-30(51)18-28(20-38(40)68-48(61(34)37)43-31(52)21-39(69-43)26-11-12-26)33-23-54-45(56-33)36-10-8-16-60(36)47(63)42(25(3)4)58-50(65)67-6/h13-14,17-26,35-36,41-42,48H,7-12,15-16H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t35-,36-,41-,42-,48?/m0/s1
InChIKeyNGSRIMSSSCINSC-IBRBUKOESA-N
XLogP9.33
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.11
LogP ≤ 59.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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 76955759) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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(-c2cc(F)c3c(c2)OC(c2sc(C4CC4)cc2F)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-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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 NGSRIMSSSCINSC-IBRBUKOESA-N. The full InChI is InChI=1S/C50H55F2N9O7S/c1-24(2)41(57-49(64)66-5)46(62)59-15-7-9-35(59)44-53-22-32(55-44)27-13-14-34-29(17-27)19-37-40-30(51)18-28(20-38(40)68-48(61(34)37)43-31(52)21-39(69-43)26-11-12-26)33-23-54-45(56-33)36-10-8-16-60(36)47(63)42(25(3)4)58-50(65)67-6/h13-14,17-26,35-36,41-42,48H,7-12,15-16H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t35-,36-,41-,42-,48?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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 964.11 g/mol, XLogP of 9.33, 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-(5-cyclopropyl-3-fluorothiophen-2-yl)-1-fluoro-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 76955759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).