3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide

C24H31N7O8 — CID 90976683

IUPAC3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide
SMILESC=C1C=CC(=O)N1CC(=O)NCCCNC(=O)CC(CC(=O)NCNC(=O)CN1C(=O)C=CC1=O)NC(C)=O
InChIInChI=1S/C24H31N7O8/c1-15-4-5-22(37)30(15)12-20(35)26-9-3-8-25-18(33)10-17(29-16(2)32)11-19(34)27-14-28-21(36)13-31-23(38)6-7-24(31)39/h4-7,17H,1,3,8-14H2,2H3,(H,25,33)(H,26,35)(H,27,34)(H,28,36)(H,29,32)
InChIKeyYYUAHRVKIDHUNV-UHFFFAOYSA-N
MW545.55 g/mol
LogP-3.08
Rot. Bonds15

About 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide

3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide (PubChem CID 90976683) has the molecular formula C24H31N7O8 and a molecular weight of 545.55 g/mol. Its IUPAC name is 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide.

Molecular Properties

Compound Name3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide
PubChem CID90976683
Molecular FormulaC24H31N7O8
Molecular Weight545.55 g/mol
Exact Mass545.22
IUPAC Name3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide
SMILESC=C1C=CC(=O)N1CC(=O)NCCCNC(=O)CC(CC(=O)NCNC(=O)CN1C(=O)C=CC1=O)NC(C)=O
InChIInChI=1S/C24H31N7O8/c1-15-4-5-22(37)30(15)12-20(35)26-9-3-8-25-18(33)10-17(29-16(2)32)11-19(34)27-14-28-21(36)13-31-23(38)6-7-24(31)39/h4-7,17H,1,3,8-14H2,2H3,(H,25,33)(H,26,35)(H,27,34)(H,28,36)(H,29,32)
InChIKeyYYUAHRVKIDHUNV-UHFFFAOYSA-N
XLogP-3.08
TPSA203.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 5-3.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide?
The IUPAC name of 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide (CID 90976683) is 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide.
What is the SMILES notation for 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide?
The canonical SMILES for 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide is C=C1C=CC(=O)N1CC(=O)NCCCNC(=O)CC(CC(=O)NCNC(=O)CN1C(=O)C=CC1=O)NC(C)=O.
What is the InChIKey of 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide?
The InChIKey is YYUAHRVKIDHUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O8/c1-15-4-5-22(37)30(15)12-20(35)26-9-3-8-25-18(33)10-17(29-16(2)32)11-19(34)27-14-28-21(36)13-31-23(38)6-7-24(31)39/h4-7,17H,1,3,8-14H2,2H3,(H,25,33)(H,26,35)(H,27,34)(H,28,36)(H,29,32).
What are the key properties of 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide?
3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide has a molecular weight of 545.55 g/mol, XLogP of -3.08, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide is sourced from PubChem (CID 90976683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).