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

C52H60FN9O10 — CID 134134974

IUPACmethyl N-[(2S)-1-[(2S,4S)-2-[5-[1-fluoro-3-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cccc(OC)c2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H](OC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C52H60FN9O10/c1-26(2)44(58-51(65)70-8)48(63)60-24-33(68-6)20-40(60)46-54-22-36(56-46)28-13-14-38-31(15-28)18-39-43-35(53)17-30(19-42(43)72-50(62(38)39)29-11-10-12-32(16-29)67-5)37-23-55-47(57-37)41-21-34(69-7)25-61(41)49(64)45(27(3)4)59-52(66)71-9/h10-19,22-23,26-27,33-34,40-41,44-45,50H,20-21,24-25H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t33-,34-,40-,41-,44-,45-,50?/m0/s1
InChIKeyWXWXEKGSIFEDPK-UBTJNOGQSA-N
MW990.10 g/mol
LogP7.51
Rot. Bonds14

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

methyl N-[(2S)-1-[(2S,4S)-2-[5-[1-fluoro-3-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134134974) has the molecular formula C52H60FN9O10 and a molecular weight of 990.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[1-fluoro-3-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4S)-2-[5-[1-fluoro-3-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID134134974
Molecular FormulaC52H60FN9O10
Molecular Weight990.10 g/mol
Exact Mass989.44
IUPAC Namemethyl N-[(2S)-1-[(2S,4S)-2-[5-[1-fluoro-3-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cccc(OC)c2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H](OC)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C52H60FN9O10/c1-26(2)44(58-51(65)70-8)48(63)60-24-33(68-6)20-40(60)46-54-22-36(56-46)28-13-14-38-31(15-28)18-39-43-35(53)17-30(19-42(43)72-50(62(38)39)29-11-10-12-32(16-29)67-5)37-23-55-47(57-37)41-21-34(69-7)25-61(41)49(64)45(27(3)4)59-52(66)71-9/h10-19,22-23,26-27,33-34,40-41,44-45,50H,20-21,24-25H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t33-,34-,40-,41-,44-,45-,50?/m0/s1
InChIKeyWXWXEKGSIFEDPK-UBTJNOGQSA-N
XLogP7.51
TPSA216.49 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.10
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze methyl N-[(2S)-1-[(2S,4S)-2-[5-[1-fluoro-3-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-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,4S)-2-[5-[1-fluoro-3-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[1-fluoro-3-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134134974) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[1-fluoro-3-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-[1-fluoro-3-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-[1-fluoro-3-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cccc(OC)c2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H](OC)CN5C(=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,4S)-2-[5-[1-fluoro-3-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WXWXEKGSIFEDPK-UBTJNOGQSA-N. The full InChI is InChI=1S/C52H60FN9O10/c1-26(2)44(58-51(65)70-8)48(63)60-24-33(68-6)20-40(60)46-54-22-36(56-46)28-13-14-38-31(15-28)18-39-43-35(53)17-30(19-42(43)72-50(62(38)39)29-11-10-12-32(16-29)67-5)37-23-55-47(57-37)41-21-34(69-7)25-61(41)49(64)45(27(3)4)59-52(66)71-9/h10-19,22-23,26-27,33-34,40-41,44-45,50H,20-21,24-25H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t33-,34-,40-,41-,44-,45-,50?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-[1-fluoro-3-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4S)-2-[5-[1-fluoro-3-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 990.10 g/mol, XLogP of 7.51, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-[1-fluoro-3-[2-[(2S,4S)-4-methoxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134134974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).