methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H53N9O6 — CID 58313161

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CNC2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C42H53N9O6/c1-24(2)34(48-40(54)56-5)38(52)50-17-7-8-32(50)36-44-19-30(46-36)28-13-9-26(10-14-28)27-11-15-29(16-12-27)31-20-45-37(47-31)33-18-42(21-43-22-42)23-51(33)39(53)35(25(3)4)49-41(55)57-6/h9-16,19-20,24-25,32-35,43H,7-8,17-18,21-23H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t32-,33?,34-,35-/m0/s1
InChIKeyHYCFQLFXXDLCPF-GONGHQDWSA-N
MW779.94 g/mol
LogP5.42
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58313161) has the molecular formula C42H53N9O6 and a molecular weight of 779.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58313161
Molecular FormulaC42H53N9O6
Molecular Weight779.94 g/mol
Exact Mass779.41
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CNC2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C42H53N9O6/c1-24(2)34(48-40(54)56-5)38(52)50-17-7-8-32(50)36-44-19-30(46-36)28-13-9-26(10-14-28)27-11-15-29(16-12-27)31-20-45-37(47-31)33-18-42(21-43-22-42)23-51(33)39(53)35(25(3)4)49-41(55)57-6/h9-16,19-20,24-25,32-35,43H,7-8,17-18,21-23H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t32-,33?,34-,35-/m0/s1
InChIKeyHYCFQLFXXDLCPF-GONGHQDWSA-N
XLogP5.42
TPSA186.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.94
LogP ≤ 55.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58313161) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CNC2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HYCFQLFXXDLCPF-GONGHQDWSA-N. The full InChI is InChI=1S/C42H53N9O6/c1-24(2)34(48-40(54)56-5)38(52)50-17-7-8-32(50)36-44-19-30(46-36)28-13-9-26(10-14-28)27-11-15-29(16-12-27)31-20-45-37(47-31)33-18-42(21-43-22-42)23-51(33)39(53)35(25(3)4)49-41(55)57-6/h9-16,19-20,24-25,32-35,43H,7-8,17-18,21-23H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t32-,33?,34-,35-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 779.94 g/mol, XLogP of 5.42, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58313161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).