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

C30H35Cl2N3O4 — CID 70900564

IUPAC3-[[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
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(CC)CC2
InChIInChI=1S/C30H35Cl2N3O4/c1-3-5-25(20-6-8-21(9-7-20)28(38)33-15-12-26(36)37)35-29(39)27(22-16-23(31)18-24(32)17-22)34-30(35)13-10-19(4-2)11-14-30/h6-9,16-19,25H,3-5,10-15H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyYFKWEDIQKQSDBI-UHFFFAOYSA-N
MW572.53 g/mol
LogP6.67
Rot. Bonds10

About 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

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 (PubChem CID 70900564) has the molecular formula C30H35Cl2N3O4 and a molecular weight of 572.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID70900564
Molecular FormulaC30H35Cl2N3O4
Molecular Weight572.53 g/mol
Exact Mass571.20
IUPAC Name3-[[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
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(CC)CC2
InChIInChI=1S/C30H35Cl2N3O4/c1-3-5-25(20-6-8-21(9-7-20)28(38)33-15-12-26(36)37)35-29(39)27(22-16-23(31)18-24(32)17-22)34-30(35)13-10-19(4-2)11-14-30/h6-9,16-19,25H,3-5,10-15H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyYFKWEDIQKQSDBI-UHFFFAOYSA-N
XLogP6.67
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(CC)CC2.
What is the InChIKey of 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?
The InChIKey is YFKWEDIQKQSDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4/c1-3-5-25(20-6-8-21(9-7-20)28(38)33-15-12-26(36)37)35-29(39)27(22-16-23(31)18-24(32)17-22)34-30(35)13-10-19(4-2)11-14-30/h6-9,16-19,25H,3-5,10-15H2,1-2H3,(H,33,38)(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 572.53 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70900564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).