3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane

C36H47Cl2N3O4 — CID 158843334

IUPAC3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane
SMILESC.CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC1CCCCC1C2
InChIInChI=1S/C35H43Cl2N3O4.CH4/c1-34(2,3)15-13-29(23-8-10-24(11-9-23)32(43)38-17-14-30(41)42)40-33(44)31(26-18-27(36)20-28(37)19-26)39-35(40)16-12-22-6-4-5-7-25(22)21-35;/h8-11,18-20,22,25,29H,4-7,12-17,21H2,1-3H3,(H,38,43)(H,41,42);1H4/t22?,25?,29-,35?;/m1./s1
InChIKeyIYNGZSKXOSWXBV-CURDCQPJSA-N
MW656.70 g/mol
LogP8.72
Rot. Bonds9

About 3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane

3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane (PubChem CID 158843334) has the molecular formula C36H47Cl2N3O4 and a molecular weight of 656.70 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane.

Molecular Properties

Compound Name3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane
PubChem CID158843334
Molecular FormulaC36H47Cl2N3O4
Molecular Weight656.70 g/mol
Exact Mass655.29
IUPAC Name3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane
SMILESC.CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC1CCCCC1C2
InChIInChI=1S/C35H43Cl2N3O4.CH4/c1-34(2,3)15-13-29(23-8-10-24(11-9-23)32(43)38-17-14-30(41)42)40-33(44)31(26-18-27(36)20-28(37)19-26)39-35(40)16-12-22-6-4-5-7-25(22)21-35;/h8-11,18-20,22,25,29H,4-7,12-17,21H2,1-3H3,(H,38,43)(H,41,42);1H4/t22?,25?,29-,35?;/m1./s1
InChIKeyIYNGZSKXOSWXBV-CURDCQPJSA-N
XLogP8.72
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.70
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane with MolForge

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Related Compounds

3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
CID 76730238
3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
CID 53466945
3-[[4-[(1R)-1-[2-(3-chloro-4-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
CID 53468464
3-[[4-[1-[2-(3,5-dichlorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
CID 70900564
3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
CID 76730402
3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]propanoic acid
CID 76730276
3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
CID 123159527
3-[[4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
CID 71243039
3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352845
4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-fluoropropan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
CID 71202647
tert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate
CID 71202692
3-[[4-[1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]propanoic acid
CID 76730607

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane?
The IUPAC name of 3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane (CID 158843334) is 3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane.
What is the SMILES notation for 3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane?
The canonical SMILES for 3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane is C.CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC1CCCCC1C2.
What is the InChIKey of 3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane?
The InChIKey is IYNGZSKXOSWXBV-CURDCQPJSA-N. The full InChI is InChI=1S/C35H43Cl2N3O4.CH4/c1-34(2,3)15-13-29(23-8-10-24(11-9-23)32(43)38-17-14-30(41)42)40-33(44)31(26-18-27(36)20-28(37)19-26)39-35(40)16-12-22-6-4-5-7-25(22)21-35;/h8-11,18-20,22,25,29H,4-7,12-17,21H2,1-3H3,(H,38,43)(H,41,42);1H4/t22?,25?,29-,35?;/m1./s1.
What are the key properties of 3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane?
3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane has a molecular weight of 656.70 g/mol, XLogP of 8.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane is sourced from PubChem (CID 158843334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).