methyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate

C30H44N4O5 — CID 22135909

IUPACmethyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate
SMILESCCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)NCC(=O)OC)cc1)CC2
InChIInChI=1S/C30H44N4O5/c1-3-4-16-34-28(37)25(19-22-8-6-5-7-9-22)32-29(38)30(34)14-17-33(18-15-30)21-23-10-12-24(13-11-23)27(36)31-20-26(35)39-2/h10-13,22,25H,3-9,14-21H2,1-2H3,(H,31,36)(H,32,38)
InChIKeyJFTNMYGJJJBPJC-UHFFFAOYSA-N
MW540.71 g/mol
LogP3.02
Rot. Bonds10

About methyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate

methyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate (PubChem CID 22135909) has the molecular formula C30H44N4O5 and a molecular weight of 540.71 g/mol. Its IUPAC name is methyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate
PubChem CID22135909
Molecular FormulaC30H44N4O5
Molecular Weight540.71 g/mol
Exact Mass540.33
IUPAC Namemethyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate
SMILESCCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)NCC(=O)OC)cc1)CC2
InChIInChI=1S/C30H44N4O5/c1-3-4-16-34-28(37)25(19-22-8-6-5-7-9-22)32-29(38)30(34)14-17-33(18-15-30)21-23-10-12-24(13-11-23)27(36)31-20-26(35)39-2/h10-13,22,25H,3-9,14-21H2,1-2H3,(H,31,36)(H,32,38)
InChIKeyJFTNMYGJJJBPJC-UHFFFAOYSA-N
XLogP3.02
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate (CID 22135909) is methyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate is CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)NCC(=O)OC)cc1)CC2.
What is the InChIKey of methyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate?
The InChIKey is JFTNMYGJJJBPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O5/c1-3-4-16-34-28(37)25(19-22-8-6-5-7-9-22)32-29(38)30(34)14-17-33(18-15-30)21-23-10-12-24(13-11-23)27(36)31-20-26(35)39-2/h10-13,22,25H,3-9,14-21H2,1-2H3,(H,31,36)(H,32,38).
What are the key properties of methyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate?
methyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate has a molecular weight of 540.71 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoyl]amino]acetate is sourced from PubChem (CID 22135909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).