N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide

C26H38N6O7 — CID 51340937

IUPACN-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
SMILESNCCCCCCNC(=O)C(CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C26H38N6O7/c27-14-4-1-2-5-16-29-26(39)19(30-21(34)13-18-32-24(37)10-11-25(32)38)7-3-6-15-28-20(33)12-17-31-22(35)8-9-23(31)36/h8-11,19H,1-7,12-18,27H2,(H,28,33)(H,29,39)(H,30,34)
InChIKeyFLFYVGMUAROSCQ-UHFFFAOYSA-N
MW546.63 g/mol
LogP-0.98
Rot. Bonds19

About N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide

N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide (PubChem CID 51340937) has the molecular formula C26H38N6O7 and a molecular weight of 546.63 g/mol. Its IUPAC name is N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide.

Molecular Properties

Compound NameN-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
PubChem CID51340937
Molecular FormulaC26H38N6O7
Molecular Weight546.63 g/mol
Exact Mass546.28
IUPAC NameN-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
SMILESNCCCCCCNC(=O)C(CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C26H38N6O7/c27-14-4-1-2-5-16-29-26(39)19(30-21(34)13-18-32-24(37)10-11-25(32)38)7-3-6-15-28-20(33)12-17-31-22(35)8-9-23(31)36/h8-11,19H,1-7,12-18,27H2,(H,28,33)(H,29,39)(H,30,34)
InChIKeyFLFYVGMUAROSCQ-UHFFFAOYSA-N
XLogP-0.98
TPSA188.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 21135496
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Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?
The IUPAC name of N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide (CID 51340937) is N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide.
What is the SMILES notation for N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?
The canonical SMILES for N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide is NCCCCCCNC(=O)C(CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?
The InChIKey is FLFYVGMUAROSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O7/c27-14-4-1-2-5-16-29-26(39)19(30-21(34)13-18-32-24(37)10-11-25(32)38)7-3-6-15-28-20(33)12-17-31-22(35)8-9-23(31)36/h8-11,19H,1-7,12-18,27H2,(H,28,33)(H,29,39)(H,30,34).
What are the key properties of N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?
N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide has a molecular weight of 546.63 g/mol, XLogP of -0.98, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide is sourced from PubChem (CID 51340937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).