methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(dimethylcarbamoyl)thiophen-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

C50H57FN10O8S — CID 76955774

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(dimethylcarbamoyl)thiophen-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(c2ccc(C(=O)N(C)C)s2)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/C50H57FN10O8S/c1-25(2)41(56-49(65)67-7)46(63)59-17-9-11-34(59)43-52-23-31(54-43)27-13-14-33-29(19-27)21-36-40-30(51)20-28(22-37(40)69-48(61(33)36)39-16-15-38(70-39)45(62)58(5)6)32-24-53-44(55-32)35-12-10-18-60(35)47(64)42(26(3)4)57-50(66)68-8/h13-16,19-26,34-35,41-42,48H,9-12,17-18H2,1-8H3,(H,52,54)(H,53,55)(H,56,65)(H,57,66)/t34-,35-,41-,42-,48?/m0/s1
InChIKeyNZRGNVSRAMTZHP-CLHUEBGFSA-N
MW977.13 g/mol
LogP8.02
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(dimethylcarbamoyl)thiophen-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-(dimethylcarbamoyl)thiophen-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 76955774) has the molecular formula C50H57FN10O8S and a molecular weight of 977.13 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(dimethylcarbamoyl)thiophen-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-(dimethylcarbamoyl)thiophen-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 CID76955774
Molecular FormulaC50H57FN10O8S
Molecular Weight977.13 g/mol
Exact Mass976.41
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(dimethylcarbamoyl)thiophen-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(c2ccc(C(=O)N(C)C)s2)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/C50H57FN10O8S/c1-25(2)41(56-49(65)67-7)46(63)59-17-9-11-34(59)43-52-23-31(54-43)27-13-14-33-29(19-27)21-36-40-30(51)20-28(22-37(40)69-48(61(33)36)39-16-15-38(70-39)45(62)58(5)6)32-24-53-44(55-32)35-12-10-18-60(35)47(64)42(26(3)4)57-50(66)68-8/h13-16,19-26,34-35,41-42,48H,9-12,17-18H2,1-8H3,(H,52,54)(H,53,55)(H,56,65)(H,57,66)/t34-,35-,41-,42-,48?/m0/s1
InChIKeyNZRGNVSRAMTZHP-CLHUEBGFSA-N
XLogP8.02
TPSA209.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.13
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(dimethylcarbamoyl)thiophen-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-(dimethylcarbamoyl)thiophen-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-(dimethylcarbamoyl)thiophen-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 76955774) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(dimethylcarbamoyl)thiophen-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-(dimethylcarbamoyl)thiophen-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-(dimethylcarbamoyl)thiophen-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(c2ccc(C(=O)N(C)C)s2)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-(dimethylcarbamoyl)thiophen-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 NZRGNVSRAMTZHP-CLHUEBGFSA-N. The full InChI is InChI=1S/C50H57FN10O8S/c1-25(2)41(56-49(65)67-7)46(63)59-17-9-11-34(59)43-52-23-31(54-43)27-13-14-33-29(19-27)21-36-40-30(51)20-28(22-37(40)69-48(61(33)36)39-16-15-38(70-39)45(62)58(5)6)32-24-53-44(55-32)35-12-10-18-60(35)47(64)42(26(3)4)57-50(66)68-8/h13-16,19-26,34-35,41-42,48H,9-12,17-18H2,1-8H3,(H,52,54)(H,53,55)(H,56,65)(H,57,66)/t34-,35-,41-,42-,48?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(dimethylcarbamoyl)thiophen-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-(dimethylcarbamoyl)thiophen-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 977.13 g/mol, XLogP of 8.02, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(dimethylcarbamoyl)thiophen-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 76955774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).