methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H56FN9O8 — CID 134152074

IUPACmethyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cccc(OC)c2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C52H56FN9O8/c1-24(2)44(58-51(65)68-6)48(63)60-37-16-30(37)19-40(60)46-54-22-34(56-46)26-11-12-36-29(13-26)18-39-43-33(53)15-28(21-42(43)70-50(62(36)39)27-9-8-10-32(14-27)67-5)35-23-55-47(57-35)41-20-31-17-38(31)61(41)49(64)45(25(3)4)59-52(66)69-7/h8-15,18,21-25,30-31,37-38,40-41,44-45,50H,16-17,19-20H2,1-7H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t30-,31-,37-,38-,40+,41+,44+,45+,50?/m1/s1
InChIKeyOXDDNSZYLMGTIU-JOZPGIFJSA-N
MW954.07 g/mol
LogP8.26
Rot. Bonds12

About methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134152074) has the molecular formula C52H56FN9O8 and a molecular weight of 954.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID134152074
Molecular FormulaC52H56FN9O8
Molecular Weight954.07 g/mol
Exact Mass953.42
IUPAC Namemethyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cccc(OC)c2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C52H56FN9O8/c1-24(2)44(58-51(65)68-6)48(63)60-37-16-30(37)19-40(60)46-54-22-34(56-46)26-11-12-36-29(13-26)18-39-43-33(53)15-28(21-42(43)70-50(62(36)39)27-9-8-10-32(14-27)67-5)35-23-55-47(57-35)41-20-31-17-38(31)61(41)49(64)45(25(3)4)59-52(66)69-7/h8-15,18,21-25,30-31,37-38,40-41,44-45,50H,16-17,19-20H2,1-7H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t30-,31-,37-,38-,40+,41+,44+,45+,50?/m1/s1
InChIKeyOXDDNSZYLMGTIU-JOZPGIFJSA-N
XLogP8.26
TPSA198.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.07
LogP ≤ 58.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-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-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134152074) is methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cccc(OC)c2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=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-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OXDDNSZYLMGTIU-JOZPGIFJSA-N. The full InChI is InChI=1S/C52H56FN9O8/c1-24(2)44(58-51(65)68-6)48(63)60-37-16-30(37)19-40(60)46-54-22-34(56-46)26-11-12-36-29(13-26)18-39-43-33(53)15-28(21-42(43)70-50(62(36)39)27-9-8-10-32(14-27)67-5)35-23-55-47(57-35)41-20-31-17-38(31)61(41)49(64)45(25(3)4)59-52(66)69-7/h8-15,18,21-25,30-31,37-38,40-41,44-45,50H,16-17,19-20H2,1-7H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t30-,31-,37-,38-,40+,41+,44+,45+,50?/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 954.07 g/mol, XLogP of 8.26, 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-[(1R,3S,5R)-3-[5-[1-fluoro-3-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134152074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).