methyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C58H70N8O10S2 — CID 134300762

IUPACmethyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CCSC)C(=O)N1CC2(C[C@H]1c1nc3ccc(-c4ccccc4CCc4ccc(CC(C)C)c(-c5ccc6nc([C@@H]7CC8(CN7C(=O)[C@H](CCSC)NC(=O)OC)OCCO8)[nH]c6c5)c4)cc3[nH]1)OCCO2
InChIInChI=1S/C58H70N8O10S2/c1-35(2)27-38-14-12-36(28-42(38)40-16-18-44-48(30-40)62-52(60-44)50-32-58(75-23-24-76-58)34-66(50)54(68)46(20-26-78-6)64-56(70)72-4)11-13-37-9-7-8-10-41(37)39-15-17-43-47(29-39)61-51(59-43)49-31-57(73-21-22-74-57)33-65(49)53(67)45(19-25-77-5)63-55(69)71-3/h7-10,12,14-18,28-30,35,45-46,49-50H,11,13,19-27,31-34H2,1-6H3,(H,59,61)(H,60,62)(H,63,69)(H,64,70)/t45-,46-,49-,50-/m0/s1
InChIKeyXYKPZNFVMJNHGG-UZYAJYSRSA-N
MW1103.38 g/mol
LogP8.75
Rot. Bonds19

About methyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 134300762) has the molecular formula C58H70N8O10S2 and a molecular weight of 1103.38 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID134300762
Molecular FormulaC58H70N8O10S2
Molecular Weight1103.38 g/mol
Exact Mass1102.47
IUPAC Namemethyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CCSC)C(=O)N1CC2(C[C@H]1c1nc3ccc(-c4ccccc4CCc4ccc(CC(C)C)c(-c5ccc6nc([C@@H]7CC8(CN7C(=O)[C@H](CCSC)NC(=O)OC)OCCO8)[nH]c6c5)c4)cc3[nH]1)OCCO2
InChIInChI=1S/C58H70N8O10S2/c1-35(2)27-38-14-12-36(28-42(38)40-16-18-44-48(30-40)62-52(60-44)50-32-58(75-23-24-76-58)34-66(50)54(68)46(20-26-78-6)64-56(70)72-4)11-13-37-9-7-8-10-41(37)39-15-17-43-47(29-39)61-51(59-43)49-31-57(73-21-22-74-57)33-65(49)53(67)45(19-25-77-5)63-55(69)71-3/h7-10,12,14-18,28-30,35,45-46,49-50H,11,13,19-27,31-34H2,1-6H3,(H,59,61)(H,60,62)(H,63,69)(H,64,70)/t45-,46-,49-,50-/m0/s1
InChIKeyXYKPZNFVMJNHGG-UZYAJYSRSA-N
XLogP8.75
TPSA211.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.38
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze methyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(4R)-4-[6-[2-ethyl-5-[2-[2-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]-4-methylphenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 122503583
methyl N-[1-[8-[6-[4-(3,4-diaminophenyl)phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methylbutan-2-yl]carbamate
CID 123552669
methyl N-[3-methyl-1-oxo-1-[8-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate
CID 77473891
methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 89255048
methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 89255126
methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
CID 146518933
methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[2-[2-[3-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4-ethylphenyl]ethyl]-5-methylphenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118971347
methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
CID 155070624
methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
CID 129108049
methyl N-[(2R)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-5-methylhexanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 53379066
methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 71474262
methyl N-[(2S)-1-[(2S,4R)-2-[6-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 146720079

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 134300762) is methyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](CCSC)C(=O)N1CC2(C[C@H]1c1nc3ccc(-c4ccccc4CCc4ccc(CC(C)C)c(-c5ccc6nc([C@@H]7CC8(CN7C(=O)[C@H](CCSC)NC(=O)OC)OCCO8)[nH]c6c5)c4)cc3[nH]1)OCCO2.
What is the InChIKey of methyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XYKPZNFVMJNHGG-UZYAJYSRSA-N. The full InChI is InChI=1S/C58H70N8O10S2/c1-35(2)27-38-14-12-36(28-42(38)40-16-18-44-48(30-40)62-52(60-44)50-32-58(75-23-24-76-58)34-66(50)54(68)46(20-26-78-6)64-56(70)72-4)11-13-37-9-7-8-10-41(37)39-15-17-43-47(29-39)61-51(59-43)49-31-57(73-21-22-74-57)33-65(49)53(67)45(19-25-77-5)63-55(69)71-3/h7-10,12,14-18,28-30,35,45-46,49-50H,11,13,19-27,31-34H2,1-6H3,(H,59,61)(H,60,62)(H,63,69)(H,64,70)/t45-,46-,49-,50-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1103.38 g/mol, XLogP of 8.75, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(8S)-8-[6-[2-[2-[3-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]-4-(2-methylpropyl)phenyl]ethyl]phenyl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134300762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).