2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide

C25H31N5O9 — CID 58120725

IUPAC2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)NC(CC(=O)CN1C(=O)C=CC1=O)CC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C25H31N5O9/c1-15(31)26-10-4-3-5-20(27-16(2)32)25(39)28-17(11-18(33)13-29-21(35)6-7-22(29)36)12-19(34)14-30-23(37)8-9-24(30)38/h6-9,17,20H,3-5,10-14H2,1-2H3,(H,26,31)(H,27,32)(H,28,39)
InChIKeyRULITOXMLXVRDE-UHFFFAOYSA-N
MW545.55 g/mol
LogP-1.95
Rot. Bonds16

About 2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide

2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide (PubChem CID 58120725) has the molecular formula C25H31N5O9 and a molecular weight of 545.55 g/mol. Its IUPAC name is 2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide.

Molecular Properties

Compound Name2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide
PubChem CID58120725
Molecular FormulaC25H31N5O9
Molecular Weight545.55 g/mol
Exact Mass545.21
IUPAC Name2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)NC(CC(=O)CN1C(=O)C=CC1=O)CC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C25H31N5O9/c1-15(31)26-10-4-3-5-20(27-16(2)32)25(39)28-17(11-18(33)13-29-21(35)6-7-22(29)36)12-19(34)14-30-23(37)8-9-24(30)38/h6-9,17,20H,3-5,10-14H2,1-2H3,(H,26,31)(H,27,32)(H,28,39)
InChIKeyRULITOXMLXVRDE-UHFFFAOYSA-N
XLogP-1.95
TPSA196.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide?
The IUPAC name of 2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide (CID 58120725) is 2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide.
What is the SMILES notation for 2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide?
The canonical SMILES for 2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide is CC(=O)NCCCCC(NC(C)=O)C(=O)NC(CC(=O)CN1C(=O)C=CC1=O)CC(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of 2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide?
The InChIKey is RULITOXMLXVRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O9/c1-15(31)26-10-4-3-5-20(27-16(2)32)25(39)28-17(11-18(33)13-29-21(35)6-7-22(29)36)12-19(34)14-30-23(37)8-9-24(30)38/h6-9,17,20H,3-5,10-14H2,1-2H3,(H,26,31)(H,27,32)(H,28,39).
What are the key properties of 2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide?
2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide has a molecular weight of 545.55 g/mol, XLogP of -1.95, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide is sourced from PubChem (CID 58120725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).