methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C57H66FN9O9 — CID 139292740

IUPACmethyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc4c(c3)OC(C)CC4)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C57H66FN9O9/c1-29(2)49(63-56(70)72-6)53(68)65-18-8-10-43(65)52-60-28-41(62-52)36-23-39(58)48-45-24-37-22-34(16-17-42(37)67(45)55(76-47(48)26-36)35-15-14-33-13-12-30(3)75-46(33)25-35)40-27-59-51(61-40)44-11-9-19-66(44)54(69)50(64-57(71)73-7)38-20-31(4)74-32(5)21-38/h14-17,22-32,38,43-44,49-50,55H,8-13,18-21H2,1-7H3,(H,59,61)(H,60,62)(H,63,70)(H,64,71)/t30?,31-,32+,38?,43-,44-,49-,50?,55?/m0/s1
InChIKeyOLYHURGMRGWDFV-BQNAONFQSA-N
MW1040.21 g/mol
LogP9.52
Rot. Bonds11

About methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 139292740) has the molecular formula C57H66FN9O9 and a molecular weight of 1040.21 g/mol. Its IUPAC name is methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID139292740
Molecular FormulaC57H66FN9O9
Molecular Weight1040.21 g/mol
Exact Mass1039.50
IUPAC Namemethyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc4c(c3)OC(C)CC4)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C57H66FN9O9/c1-29(2)49(63-56(70)72-6)53(68)65-18-8-10-43(65)52-60-28-41(62-52)36-23-39(58)48-45-24-37-22-34(16-17-42(37)67(45)55(76-47(48)26-36)35-15-14-33-13-12-30(3)75-46(33)25-35)40-27-59-51(61-40)44-11-9-19-66(44)54(69)50(64-57(71)73-7)38-20-31(4)74-32(5)21-38/h14-17,22-32,38,43-44,49-50,55H,8-13,18-21H2,1-7H3,(H,59,61)(H,60,62)(H,63,70)(H,64,71)/t30?,31-,32+,38?,43-,44-,49-,50?,55?/m0/s1
InChIKeyOLYHURGMRGWDFV-BQNAONFQSA-N
XLogP9.52
TPSA207.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.21
LogP ≤ 59.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-6-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 139292758
methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-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 139292373
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-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 139292372
methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-7-yl)-10-[2-[(2S)-1-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-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 139292546
methyl N-[(2S)-1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-6-yl)-10-[2-[(2S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-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 139292512
methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[1-[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]-2-oxoethyl]carbamate
CID 123805457
methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-propan-2-ylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;sulfane
CID 159834728
methyl N-[2-[(1R,3S,5R)-3-[5-[6-(3,4-dihydro-2H-chromen-7-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2R)-2-methyloxan-4-yl]-2-oxoethyl]carbamate
CID 139292649
methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(1-methylcyclopropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 118535272
methyl N-[1-[(2S)-2-[5-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[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 139292759
methyl N-[(2R)-1-[(2S)-2-[5-[6-(2,3-dihydro-1-benzofuran-6-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-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 56952672
methyl N-[(2S)-1-[(2S)-2-[5-[6-(1-benzothiophen-2-yl)-10-[2-[(1R,3S,5R)-2-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-1-fluoro-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 122527624

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 139292740) is methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc4c(c3)OC(C)CC4)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is OLYHURGMRGWDFV-BQNAONFQSA-N. The full InChI is InChI=1S/C57H66FN9O9/c1-29(2)49(63-56(70)72-6)53(68)65-18-8-10-43(65)52-60-28-41(62-52)36-23-39(58)48-45-24-37-22-34(16-17-42(37)67(45)55(76-47(48)26-36)35-15-14-33-13-12-30(3)75-46(33)25-35)40-27-59-51(61-40)44-11-9-19-66(44)54(69)50(64-57(71)73-7)38-20-31(4)74-32(5)21-38/h14-17,22-32,38,43-44,49-50,55H,8-13,18-21H2,1-7H3,(H,59,61)(H,60,62)(H,63,70)(H,64,71)/t30?,31-,32+,38?,43-,44-,49-,50?,55?/m0/s1.
What are the key properties of methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1040.21 g/mol, XLogP of 9.52, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 139292740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).