methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate

C33H44N4O5S — CID 156749437

IUPACmethyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC)c(C2CC2)cc1CN1CCC2(CC1)CC(=O)N(c1ccc(C(=O)NCCCCSN)cc1)C2
InChIInChI=1S/C33H44N4O5S/c1-3-42-29-19-28(32(40)41-2)27(23-6-7-23)18-25(29)21-36-15-12-33(13-16-36)20-30(38)37(22-33)26-10-8-24(9-11-26)31(39)35-14-4-5-17-43-34/h8-11,18-19,23H,3-7,12-17,20-22,34H2,1-2H3,(H,35,39)
InChIKeyYVWDWOAMTGTUED-UHFFFAOYSA-N
MW608.81 g/mol
LogP4.89
Rot. Bonds13

About methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate

methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate (PubChem CID 156749437) has the molecular formula C33H44N4O5S and a molecular weight of 608.81 g/mol. Its IUPAC name is methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate
PubChem CID156749437
Molecular FormulaC33H44N4O5S
Molecular Weight608.81 g/mol
Exact Mass608.30
IUPAC Namemethyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC)c(C2CC2)cc1CN1CCC2(CC1)CC(=O)N(c1ccc(C(=O)NCCCCSN)cc1)C2
InChIInChI=1S/C33H44N4O5S/c1-3-42-29-19-28(32(40)41-2)27(23-6-7-23)18-25(29)21-36-15-12-33(13-16-36)20-30(38)37(22-33)26-10-8-24(9-11-26)31(39)35-14-4-5-17-43-34/h8-11,18-19,23H,3-7,12-17,20-22,34H2,1-2H3,(H,35,39)
InChIKeyYVWDWOAMTGTUED-UHFFFAOYSA-N
XLogP4.89
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.81
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate with MolForge

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Related Compounds

N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel
CID 156749438
methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate
CID 167353274
4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate
CID 158517914
4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
CID 158909141
methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate
CID 159822101
3-amino-4-ethoxy-N-hexylbenzamide
CID 61112297
ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate
CID 118897932
4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid
CID 168966382
3-bromo-N-[8-[(3-bromo-4-ethoxybenzoyl)amino]octyl]-4-ethoxybenzamide
CID 17233431
N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 44532847
methyl 2-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropanoate
CID 123677406
4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide
CID 44532853

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate?
The IUPAC name of methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate (CID 156749437) is methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate.
What is the SMILES notation for methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate?
The canonical SMILES for methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate is CCOc1cc(C(=O)OC)c(C2CC2)cc1CN1CCC2(CC1)CC(=O)N(c1ccc(C(=O)NCCCCSN)cc1)C2.
What is the InChIKey of methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate?
The InChIKey is YVWDWOAMTGTUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O5S/c1-3-42-29-19-28(32(40)41-2)27(23-6-7-23)18-25(29)21-36-15-12-33(13-16-36)20-30(38)37(22-33)26-10-8-24(9-11-26)31(39)35-14-4-5-17-43-34/h8-11,18-19,23H,3-7,12-17,20-22,34H2,1-2H3,(H,35,39).
What are the key properties of methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate?
methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate has a molecular weight of 608.81 g/mol, XLogP of 4.89, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate is sourced from PubChem (CID 156749437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).