methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C48H52Cl2N8O7 — CID 118234245

IUPACmethyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc(-c2ccc(-c3ccc4cc(-c5nc(C6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]c5Cl)ccc4c3)cc2)c(Cl)[nH]1)C(C)C
InChIInChI=1S/C48H52Cl2N8O7/c1-23(2)37(53-47(61)63-3)45(59)57-33-19-31(33)21-35(57)43-51-38(41(49)55-43)25-7-5-24(6-8-25)27-9-10-29-18-30(12-11-28(29)17-27)39-42(50)56-44(52-39)36-22-32-20-34(32)58(36)46(60)40(54-48(62)64-4)26-13-15-65-16-14-26/h5-12,17-18,23,26,31-37,40H,13-16,19-22H2,1-4H3,(H,51,55)(H,52,56)(H,53,61)(H,54,62)/t31-,32-,33-,34-,35+,36?,37+,40+/m1/s1
InChIKeyLJTDCZRNEHISDC-QKZGZZBPSA-N
MW923.90 g/mol
LogP8.45
Rot. Bonds11

About methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 118234245) has the molecular formula C48H52Cl2N8O7 and a molecular weight of 923.90 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID118234245
Molecular FormulaC48H52Cl2N8O7
Molecular Weight923.90 g/mol
Exact Mass922.33
IUPAC Namemethyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc(-c2ccc(-c3ccc4cc(-c5nc(C6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]c5Cl)ccc4c3)cc2)c(Cl)[nH]1)C(C)C
InChIInChI=1S/C48H52Cl2N8O7/c1-23(2)37(53-47(61)63-3)45(59)57-33-19-31(33)21-35(57)43-51-38(41(49)55-43)25-7-5-24(6-8-25)27-9-10-29-18-30(12-11-28(29)17-27)39-42(50)56-44(52-39)36-22-32-20-34(32)58(36)46(60)40(54-48(62)64-4)26-13-15-65-16-14-26/h5-12,17-18,23,26,31-37,40H,13-16,19-22H2,1-4H3,(H,51,55)(H,52,56)(H,53,61)(H,54,62)/t31-,32-,33-,34-,35+,36?,37+,40+/m1/s1
InChIKeyLJTDCZRNEHISDC-QKZGZZBPSA-N
XLogP8.45
TPSA183.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.90
LogP ≤ 58.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

methyl N-[(1S)-2-[(3R,5S)-5-[5-chloro-4-[4-[6-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 121257228
[(1S)-2-[(1R,3S)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]quinolin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
CID 122420776
methyl N-[(1S)-2-[(2S,5S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 53252430
methyl N-[(2S)-1-[(1R,3S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate
CID 129022579
[2-[(1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
CID 135314862
methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 129022661
methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 58501693
methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(1S)-2-cyclopropyl-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 129022669
methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 58519296
methyl N-[(2S)-1-[(5R)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89467242
methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 131967646
methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[6-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 131967377

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 118234245) is methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc(-c2ccc(-c3ccc4cc(-c5nc(C6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]c5Cl)ccc4c3)cc2)c(Cl)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is LJTDCZRNEHISDC-QKZGZZBPSA-N. The full InChI is InChI=1S/C48H52Cl2N8O7/c1-23(2)37(53-47(61)63-3)45(59)57-33-19-31(33)21-35(57)43-51-38(41(49)55-43)25-7-5-24(6-8-25)27-9-10-29-18-30(12-11-28(29)17-27)39-42(50)56-44(52-39)36-22-32-20-34(32)58(36)46(60)40(54-48(62)64-4)26-13-15-65-16-14-26/h5-12,17-18,23,26,31-37,40H,13-16,19-22H2,1-4H3,(H,51,55)(H,52,56)(H,53,61)(H,54,62)/t31-,32-,33-,34-,35+,36?,37+,40+/m1/s1.
What are the key properties of methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 923.90 g/mol, XLogP of 8.45, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 118234245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).