methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H58FN9O8 — CID 134146415

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-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(c2cccc(OC)c2)n2c-3cc3cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C52H58FN9O8/c1-26(2)43(58-51(65)68-6)48(63)60-17-9-12-39(60)46-54-25-37(56-46)31-21-35(53)42-40-22-32-18-28(14-16-38(32)62(40)50(70-41(42)23-31)30-10-8-11-34(20-30)67-5)36-24-55-47(57-36)45-29-13-15-33(19-29)61(45)49(64)44(27(3)4)59-52(66)69-7/h8,10-11,14,16,18,20-27,29,33,39,43-45,50H,9,12-13,15,17,19H2,1-7H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t29-,33+,39-,43-,44-,45-,50?/m0/s1
InChIKeyKHXVJANDXQDDSB-ICVCZMMQSA-N
MW956.09 g/mol
LogP8.65
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134146415) has the molecular formula C52H58FN9O8 and a molecular weight of 956.09 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID134146415
Molecular FormulaC52H58FN9O8
Molecular Weight956.09 g/mol
Exact Mass955.44
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-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(c2cccc(OC)c2)n2c-3cc3cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C52H58FN9O8/c1-26(2)43(58-51(65)68-6)48(63)60-17-9-12-39(60)46-54-25-37(56-46)31-21-35(53)42-40-22-32-18-28(14-16-38(32)62(40)50(70-41(42)23-31)30-10-8-11-34(20-30)67-5)36-24-55-47(57-36)45-29-13-15-33(19-29)61(45)49(64)44(27(3)4)59-52(66)69-7/h8,10-11,14,16,18,20-27,29,33,39,43-45,50H,9,12-13,15,17,19H2,1-7H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t29-,33+,39-,43-,44-,45-,50?/m0/s1
InChIKeyKHXVJANDXQDDSB-ICVCZMMQSA-N
XLogP8.65
TPSA198.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.09
LogP ≤ 58.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134146415) is methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-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-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-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(c2cccc(OC)c2)n2c-3cc3cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=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-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KHXVJANDXQDDSB-ICVCZMMQSA-N. The full InChI is InChI=1S/C52H58FN9O8/c1-26(2)43(58-51(65)68-6)48(63)60-17-9-12-39(60)46-54-25-37(56-46)31-21-35(53)42-40-22-32-18-28(14-16-38(32)62(40)50(70-41(42)23-31)30-10-8-11-34(20-30)67-5)36-24-55-47(57-36)45-29-13-15-33(19-29)61(45)49(64)44(27(3)4)59-52(66)69-7/h8,10-11,14,16,18,20-27,29,33,39,43-45,50H,9,12-13,15,17,19H2,1-7H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t29-,33+,39-,43-,44-,45-,50?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 956.09 g/mol, XLogP of 8.65, 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-[1-fluoro-10-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134146415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).