3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide

C19H29N5O6 — CID 90993842

IUPAC3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide
SMILESCCC(C)(C)C(=O)NC(CC(=O)NC)CC(=O)NCNC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C19H29N5O6/c1-5-19(2,3)18(30)23-12(8-13(25)20-4)9-14(26)21-11-22-15(27)10-24-16(28)6-7-17(24)29/h6-7,12H,5,8-11H2,1-4H3,(H,20,25)(H,21,26)(H,22,27)(H,23,30)
InChIKeyMNLSIDCWHKPNGH-UHFFFAOYSA-N
MW423.47 g/mol
LogP-1.45
Rot. Bonds11

About 3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide

3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide (PubChem CID 90993842) has the molecular formula C19H29N5O6 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide
PubChem CID90993842
Molecular FormulaC19H29N5O6
Molecular Weight423.47 g/mol
Exact Mass423.21
IUPAC Name3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide
SMILESCCC(C)(C)C(=O)NC(CC(=O)NC)CC(=O)NCNC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C19H29N5O6/c1-5-19(2,3)18(30)23-12(8-13(25)20-4)9-14(26)21-11-22-15(27)10-24-16(28)6-7-17(24)29/h6-7,12H,5,8-11H2,1-4H3,(H,20,25)(H,21,26)(H,22,27)(H,23,30)
InChIKeyMNLSIDCWHKPNGH-UHFFFAOYSA-N
XLogP-1.45
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide?
The IUPAC name of 3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide (CID 90993842) is 3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide.
What is the SMILES notation for 3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide?
The canonical SMILES for 3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide is CCC(C)(C)C(=O)NC(CC(=O)NC)CC(=O)NCNC(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide?
The InChIKey is MNLSIDCWHKPNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O6/c1-5-19(2,3)18(30)23-12(8-13(25)20-4)9-14(26)21-11-22-15(27)10-24-16(28)6-7-17(24)29/h6-7,12H,5,8-11H2,1-4H3,(H,20,25)(H,21,26)(H,22,27)(H,23,30).
What are the key properties of 3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide?
3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide has a molecular weight of 423.47 g/mol, XLogP of -1.45, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide is sourced from PubChem (CID 90993842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).