methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(difluoromethyl)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

C48H52F3N9O7S — CID 76955740

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(difluoromethyl)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(F)F)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/C48H52F3N9O7S/c1-23(2)39(56-47(63)65-5)44(61)58-15-7-9-32(58)42-52-21-29(54-42)25-11-12-31-27(17-25)19-34-38-28(49)18-26(20-35(38)67-46(60(31)34)37-14-13-36(68-37)41(50)51)30-22-53-43(55-30)33-10-8-16-59(33)45(62)40(24(3)4)57-48(64)66-6/h11-14,17-24,32-33,39-41,46H,7-10,15-16H2,1-6H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t32-,33-,39-,40-,46?/m0/s1
InChIKeyXENAWNJJWFDEHF-AOQAUXQTSA-N
MW956.06 g/mol
LogP9.25
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(difluoromethyl)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-(difluoromethyl)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 76955740) has the molecular formula C48H52F3N9O7S and a molecular weight of 956.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(difluoromethyl)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-(difluoromethyl)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 CID76955740
Molecular FormulaC48H52F3N9O7S
Molecular Weight956.06 g/mol
Exact Mass955.37
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(difluoromethyl)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(F)F)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/C48H52F3N9O7S/c1-23(2)39(56-47(63)65-5)44(61)58-15-7-9-32(58)42-52-21-29(54-42)25-11-12-31-27(17-25)19-34-38-28(49)18-26(20-35(38)67-46(60(31)34)37-14-13-36(68-37)41(50)51)30-22-53-43(55-30)33-10-8-16-59(33)45(62)40(24(3)4)57-48(64)66-6/h11-14,17-24,32-33,39-41,46H,7-10,15-16H2,1-6H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t32-,33-,39-,40-,46?/m0/s1
InChIKeyXENAWNJJWFDEHF-AOQAUXQTSA-N
XLogP9.25
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.06
LogP ≤ 59.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(difluoromethyl)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-(difluoromethyl)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-(difluoromethyl)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 76955740) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(difluoromethyl)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-(difluoromethyl)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-(difluoromethyl)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(F)F)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-(difluoromethyl)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 XENAWNJJWFDEHF-AOQAUXQTSA-N. The full InChI is InChI=1S/C48H52F3N9O7S/c1-23(2)39(56-47(63)65-5)44(61)58-15-7-9-32(58)42-52-21-29(54-42)25-11-12-31-27(17-25)19-34-38-28(49)18-26(20-35(38)67-46(60(31)34)37-14-13-36(68-37)41(50)51)30-22-53-43(55-30)33-10-8-16-59(33)45(62)40(24(3)4)57-48(64)66-6/h11-14,17-24,32-33,39-41,46H,7-10,15-16H2,1-6H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t32-,33-,39-,40-,46?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(difluoromethyl)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-(difluoromethyl)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 956.06 g/mol, XLogP of 9.25, 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-(difluoromethyl)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 76955740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).