2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide

C30H57N5O12 — CID 155219981

IUPAC2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide
SMILESCCOC(C)(C)CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCO)C(=O)NCCOCCO)C(=O)NCCOCCO
InChIInChI=1S/C30H57N5O12/c1-4-47-30(2,3)10-9-27(41)35-24(29(43)33-13-19-46-22-16-38)6-8-26(40)34-23(28(42)32-12-18-45-21-15-37)5-7-25(39)31-11-17-44-20-14-36/h23-24,36-38H,4-22H2,1-3H3,(H,31,39)(H,32,42)(H,33,43)(H,34,40)(H,35,41)
InChIKeyPKWXHHFPPUWVKL-UHFFFAOYSA-N
MW679.81 g/mol
LogP-2.51
Rot. Bonds30

About 2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide

2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide (PubChem CID 155219981) has the molecular formula C30H57N5O12 and a molecular weight of 679.81 g/mol. Its IUPAC name is 2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide.

Molecular Properties

Compound Name2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide
PubChem CID155219981
Molecular FormulaC30H57N5O12
Molecular Weight679.81 g/mol
Exact Mass679.40
IUPAC Name2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide
SMILESCCOC(C)(C)CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCO)C(=O)NCCOCCO)C(=O)NCCOCCO
InChIInChI=1S/C30H57N5O12/c1-4-47-30(2,3)10-9-27(41)35-24(29(43)33-13-19-46-22-16-38)6-8-26(40)34-23(28(42)32-12-18-45-21-15-37)5-7-25(39)31-11-17-44-20-14-36/h23-24,36-38H,4-22H2,1-3H3,(H,31,39)(H,32,42)(H,33,43)(H,34,40)(H,35,41)
InChIKeyPKWXHHFPPUWVKL-UHFFFAOYSA-N
XLogP-2.51
TPSA243.11 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.81
LogP ≤ 5-2.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide with MolForge

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Related Compounds

N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide
CID 126761941
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 131982939
N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide
CID 139304419
(2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide
CID 166040073
(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
(2S)-2-acetamido-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]pentanamide
CID 155589290
N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide
CID 167634411
4-[(3-ethoxy-3-methylbutyl)amino]-4-oxobutanoic acid
CID 121263526
N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[3-[2-[2-[2-[2-[ethyl(hydroxy)phosphinothioyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]pentanediamide
CID 139427495
2-[3-[2-(tert-butylamino)ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
CID 166658177
22-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 175629843
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide?
The IUPAC name of 2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide (CID 155219981) is 2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide.
What is the SMILES notation for 2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide?
The canonical SMILES for 2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide is CCOC(C)(C)CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCO)C(=O)NCCOCCO)C(=O)NCCOCCO.
What is the InChIKey of 2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide?
The InChIKey is PKWXHHFPPUWVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N5O12/c1-4-47-30(2,3)10-9-27(41)35-24(29(43)33-13-19-46-22-16-38)6-8-26(40)34-23(28(42)32-12-18-45-21-15-37)5-7-25(39)31-11-17-44-20-14-36/h23-24,36-38H,4-22H2,1-3H3,(H,31,39)(H,32,42)(H,33,43)(H,34,40)(H,35,41).
What are the key properties of 2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide?
2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide has a molecular weight of 679.81 g/mol, XLogP of -2.51, 30 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide is sourced from PubChem (CID 155219981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).