methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate

C56H74N8O8 — CID 129172138

IUPACmethyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC2(CCCC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CCCC6)CN5C(=O)[C@@H](NC(=O)OC)C5C[C@@H](C)O[C@H](C)C5)[nH]4)cc3)cc2)[nH]1)C1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C56H74N8O8/c1-33-23-41(24-34(2)71-33)47(61-53(67)69-5)51(65)63-31-55(19-7-8-20-55)27-45(63)49-57-29-43(59-49)39-15-11-37(12-16-39)38-13-17-40(18-14-38)44-30-58-50(60-44)46-28-56(21-9-10-22-56)32-64(46)52(66)48(62-54(68)70-6)42-25-35(3)72-36(4)26-42/h11-18,29-30,33-36,41-42,45-48H,7-10,19-28,31-32H2,1-6H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t33-,34-,35-,36-,45+,46+,47+,48?/m1/s1
InChIKeyAXLDTGDJBHHEAJ-IWCFTPLASA-N
MW987.26 g/mol
LogP9.66
Rot. Bonds11

About methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate (PubChem CID 129172138) has the molecular formula C56H74N8O8 and a molecular weight of 987.26 g/mol. Its IUPAC name is methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate
PubChem CID129172138
Molecular FormulaC56H74N8O8
Molecular Weight987.26 g/mol
Exact Mass986.56
IUPAC Namemethyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC2(CCCC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CCCC6)CN5C(=O)[C@@H](NC(=O)OC)C5C[C@@H](C)O[C@H](C)C5)[nH]4)cc3)cc2)[nH]1)C1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C56H74N8O8/c1-33-23-41(24-34(2)71-33)47(61-53(67)69-5)51(65)63-31-55(19-7-8-20-55)27-45(63)49-57-29-43(59-49)39-15-11-37(12-16-39)38-13-17-40(18-14-38)44-30-58-50(60-44)46-28-56(21-9-10-22-56)32-64(46)52(66)48(62-54(68)70-6)42-25-35(3)72-36(4)26-42/h11-18,29-30,33-36,41-42,45-48H,7-10,19-28,31-32H2,1-6H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t33-,34-,35-,36-,45+,46+,47+,48?/m1/s1
InChIKeyAXLDTGDJBHHEAJ-IWCFTPLASA-N
XLogP9.66
TPSA193.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.26
LogP ≤ 59.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[6-[5-[4-[4-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66828931
methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91337709
methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 87431416
methyl N-[1-[6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620752
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate
CID 140809170
methyl N-[1-[6-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620650
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58313072
methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134269679
1-[3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2,3-dimethoxybutan-1-one
CID 144904468
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126543223
[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 71143282
methyl N-[1-[(8S)-8-[5-[4-[6-[2-[(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146518264

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate (CID 129172138) is methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CC2(CCCC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CCCC6)CN5C(=O)[C@@H](NC(=O)OC)C5C[C@@H](C)O[C@H](C)C5)[nH]4)cc3)cc2)[nH]1)C1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate?
The InChIKey is AXLDTGDJBHHEAJ-IWCFTPLASA-N. The full InChI is InChI=1S/C56H74N8O8/c1-33-23-41(24-34(2)71-33)47(61-53(67)69-5)51(65)63-31-55(19-7-8-20-55)27-45(63)49-57-29-43(59-49)39-15-11-37(12-16-39)38-13-17-40(18-14-38)44-30-58-50(60-44)46-28-56(21-9-10-22-56)32-64(46)52(66)48(62-54(68)70-6)42-25-35(3)72-36(4)26-42/h11-18,29-30,33-36,41-42,45-48H,7-10,19-28,31-32H2,1-6H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t33-,34-,35-,36-,45+,46+,47+,48?/m1/s1.
What are the key properties of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate?
methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 987.26 g/mol, XLogP of 9.66, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 129172138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).