3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C29H35Cl2N3O5 — CID 142904929

IUPAC3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCCCCC1CCC2(CC1)CN(c1ccc(Cl)cc1Cl)C(=O)N2Cc1ccc(C(=O)NCC(O)C(=O)O)cc1
InChIInChI=1S/C29H35Cl2N3O5/c1-2-3-4-19-11-13-29(14-12-19)18-33(24-10-9-22(30)15-23(24)31)28(39)34(29)17-20-5-7-21(8-6-20)26(36)32-16-25(35)27(37)38/h5-10,15,19,25,35H,2-4,11-14,16-18H2,1H3,(H,32,36)(H,37,38)
InChIKeyNQMJSEUJDZGAIG-UHFFFAOYSA-N
MW576.52 g/mol
LogP5.73
Rot. Bonds10

About 3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid

3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 142904929) has the molecular formula C29H35Cl2N3O5 and a molecular weight of 576.52 g/mol. Its IUPAC name is 3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID142904929
Molecular FormulaC29H35Cl2N3O5
Molecular Weight576.52 g/mol
Exact Mass575.20
IUPAC Name3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCCCCC1CCC2(CC1)CN(c1ccc(Cl)cc1Cl)C(=O)N2Cc1ccc(C(=O)NCC(O)C(=O)O)cc1
InChIInChI=1S/C29H35Cl2N3O5/c1-2-3-4-19-11-13-29(14-12-19)18-33(24-10-9-22(30)15-23(24)31)28(39)34(29)17-20-5-7-21(8-6-20)26(36)32-16-25(35)27(37)38/h5-10,15,19,25,35H,2-4,11-14,16-18H2,1H3,(H,32,36)(H,37,38)
InChIKeyNQMJSEUJDZGAIG-UHFFFAOYSA-N
XLogP5.73
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid with MolForge

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Related Compounds

3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 58653107
4-[[3-(2,4-dichlorophenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-[N'-methyl-N-(methylideneamino)carbamimidoyl]benzamide
CID 142904949
3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369631
3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10460660
3-[(3-bromo-4-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107997968
1-N-butyl-4-N-(2,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109043816
(2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 114006820
(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062662
3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10099883
3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66166822
(2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107833177
(2S)-3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-hydroxypropanoic acid
CID 107833491

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 142904929) is 3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CCCCC1CCC2(CC1)CN(c1ccc(Cl)cc1Cl)C(=O)N2Cc1ccc(C(=O)NCC(O)C(=O)O)cc1.
What is the InChIKey of 3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is NQMJSEUJDZGAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N3O5/c1-2-3-4-19-11-13-29(14-12-19)18-33(24-10-9-22(30)15-23(24)31)28(39)34(29)17-20-5-7-21(8-6-20)26(36)32-16-25(35)27(37)38/h5-10,15,19,25,35H,2-4,11-14,16-18H2,1H3,(H,32,36)(H,37,38).
What are the key properties of 3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 576.52 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 142904929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).