methyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate

C18H25N5O8 — CID 123514800

IUPACmethyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C18H25N5O8/c1-31-18(30)6-7-19-13(25)9-21-15(27)11-22-14(26)10-20-12(24)3-2-8-23-16(28)4-5-17(23)29/h4-5H,2-3,6-11H2,1H3,(H,19,25)(H,20,24)(H,21,27)(H,22,26)
InChIKeyKFODOTILVMORTH-UHFFFAOYSA-N
MW439.43 g/mol
LogP-3.28
Rot. Bonds13

About methyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate

methyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate (PubChem CID 123514800) has the molecular formula C18H25N5O8 and a molecular weight of 439.43 g/mol. Its IUPAC name is methyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
PubChem CID123514800
Molecular FormulaC18H25N5O8
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Namemethyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C18H25N5O8/c1-31-18(30)6-7-19-13(25)9-21-15(27)11-22-14(26)10-20-12(24)3-2-8-23-16(28)4-5-17(23)29/h4-5H,2-3,6-11H2,1H3,(H,19,25)(H,20,24)(H,21,27)(H,22,26)
InChIKeyKFODOTILVMORTH-UHFFFAOYSA-N
XLogP-3.28
TPSA180.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 5-3.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate (CID 123514800) is methyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate is COC(=O)CCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of methyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?
The InChIKey is KFODOTILVMORTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O8/c1-31-18(30)6-7-19-13(25)9-21-15(27)11-22-14(26)10-20-12(24)3-2-8-23-16(28)4-5-17(23)29/h4-5H,2-3,6-11H2,1H3,(H,19,25)(H,20,24)(H,21,27)(H,22,26).
What are the key properties of methyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?
methyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate has a molecular weight of 439.43 g/mol, XLogP of -3.28, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 123514800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).