2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide

C23H41N5O4 — CID 21042087

IUPAC2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide
SMILESCC(C)(C)NCCCCC(NC(C)(C)C)C(=O)NCCCNC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C23H41N5O4/c1-22(2,3)26-15-8-7-10-17(27-23(4,5)6)21(32)25-14-9-13-24-18(29)16-28-19(30)11-12-20(28)31/h11-12,17,26-27H,7-10,13-16H2,1-6H3,(H,24,29)(H,25,32)
InChIKeyDJTJHGSMWICFST-UHFFFAOYSA-N
MW451.61 g/mol
LogP0.85
Rot. Bonds13

About 2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide

2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide (PubChem CID 21042087) has the molecular formula C23H41N5O4 and a molecular weight of 451.61 g/mol. Its IUPAC name is 2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide.

Molecular Properties

Compound Name2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide
PubChem CID21042087
Molecular FormulaC23H41N5O4
Molecular Weight451.61 g/mol
Exact Mass451.32
IUPAC Name2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide
SMILESCC(C)(C)NCCCCC(NC(C)(C)C)C(=O)NCCCNC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C23H41N5O4/c1-22(2,3)26-15-8-7-10-17(27-23(4,5)6)21(32)25-14-9-13-24-18(29)16-28-19(30)11-12-20(28)31/h11-12,17,26-27H,7-10,13-16H2,1-6H3,(H,24,29)(H,25,32)
InChIKeyDJTJHGSMWICFST-UHFFFAOYSA-N
XLogP0.85
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide?
The IUPAC name of 2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide (CID 21042087) is 2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide.
What is the SMILES notation for 2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide?
The canonical SMILES for 2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide is CC(C)(C)NCCCCC(NC(C)(C)C)C(=O)NCCCNC(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of 2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide?
The InChIKey is DJTJHGSMWICFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O4/c1-22(2,3)26-15-8-7-10-17(27-23(4,5)6)21(32)25-14-9-13-24-18(29)16-28-19(30)11-12-20(28)31/h11-12,17,26-27H,7-10,13-16H2,1-6H3,(H,24,29)(H,25,32).
What are the key properties of 2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide?
2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide has a molecular weight of 451.61 g/mol, XLogP of 0.85, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide is sourced from PubChem (CID 21042087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).