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

C30H46N6O9 — CID 163799415

IUPACN-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethyl]-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
SMILESCCN(CC)CCOCCOCCNC(=O)C(CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C30H46N6O9/c1-3-34(4-2)18-20-45-22-21-44-19-15-32-30(43)23(33-25(38)13-17-36-28(41)10-11-29(36)42)7-5-6-14-31-24(37)12-16-35-26(39)8-9-27(35)40/h8-11,23H,3-7,12-22H2,1-2H3,(H,31,37)(H,32,43)(H,33,38)
InChIKeyNDRQCNPMKWMOJU-UHFFFAOYSA-N
MW634.73 g/mol
LogP-1.12
Rot. Bonds24

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

N-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethyl]-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide (PubChem CID 163799415) has the molecular formula C30H46N6O9 and a molecular weight of 634.73 g/mol. Its IUPAC name is N-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethyl]-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide.

Molecular Properties

Compound NameN-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethyl]-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
PubChem CID163799415
Molecular FormulaC30H46N6O9
Molecular Weight634.73 g/mol
Exact Mass634.33
IUPAC NameN-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethyl]-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
SMILESCCN(CC)CCOCCOCCNC(=O)C(CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C30H46N6O9/c1-3-34(4-2)18-20-45-22-21-44-19-15-32-30(43)23(33-25(38)13-17-36-28(41)10-11-29(36)42)7-5-6-14-31-24(37)12-16-35-26(39)8-9-27(35)40/h8-11,23H,3-7,12-22H2,1-2H3,(H,31,37)(H,32,43)(H,33,38)
InChIKeyNDRQCNPMKWMOJU-UHFFFAOYSA-N
XLogP-1.12
TPSA183.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.73
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 N-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethyl]-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?
The IUPAC name of N-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethyl]-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide (CID 163799415) is N-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethyl]-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide.
What is the SMILES notation for N-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethyl]-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?
The canonical SMILES for N-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethyl]-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide is CCN(CC)CCOCCOCCNC(=O)C(CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethyl]-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?
The InChIKey is NDRQCNPMKWMOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O9/c1-3-34(4-2)18-20-45-22-21-44-19-15-32-30(43)23(33-25(38)13-17-36-28(41)10-11-29(36)42)7-5-6-14-31-24(37)12-16-35-26(39)8-9-27(35)40/h8-11,23H,3-7,12-22H2,1-2H3,(H,31,37)(H,32,43)(H,33,38).
What are the key properties of N-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethyl]-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide?
N-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethyl]-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide has a molecular weight of 634.73 g/mol, XLogP of -1.12, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethyl]-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide is sourced from PubChem (CID 163799415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).