(2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine

C31H63N5O9 — CID 170966766

IUPAC(2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine
SMILESCCN.COCCOCCOCCOCCNC(=O)[C@H](CCC(=O)NCCCCNC=O)NC(=O)C(C)(C)COCC(C)(C)C
InChIInChI=1S/C29H56N4O9.C2H7N/c1-28(2,3)21-42-22-29(4,5)27(37)33-24(9-10-25(35)31-12-8-7-11-30-23-34)26(36)32-13-14-39-17-18-41-20-19-40-16-15-38-6;1-2-3/h23-24H,7-22H2,1-6H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37);2-3H2,1H3/t24-;/m0./s1
InChIKeyDFANGWGPIBIPBR-JIDHJSLPSA-N
MW649.87 g/mol
LogP0.76
Rot. Bonds27

About (2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine

(2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine (PubChem CID 170966766) has the molecular formula C31H63N5O9 and a molecular weight of 649.87 g/mol. Its IUPAC name is (2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine.

Molecular Properties

Compound Name(2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine
PubChem CID170966766
Molecular FormulaC31H63N5O9
Molecular Weight649.87 g/mol
Exact Mass649.46
IUPAC Name(2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine
SMILESCCN.COCCOCCOCCOCCNC(=O)[C@H](CCC(=O)NCCCCNC=O)NC(=O)C(C)(C)COCC(C)(C)C
InChIInChI=1S/C29H56N4O9.C2H7N/c1-28(2,3)21-42-22-29(4,5)27(37)33-24(9-10-25(35)31-12-8-7-11-30-23-34)26(36)32-13-14-39-17-18-41-20-19-40-16-15-38-6;1-2-3/h23-24H,7-22H2,1-6H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37);2-3H2,1H3/t24-;/m0./s1
InChIKeyDFANGWGPIBIPBR-JIDHJSLPSA-N
XLogP0.76
TPSA188.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.87
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine with MolForge

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Related Compounds

(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide
CID 177289167
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-5-oxopentanamide
CID 162740366
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pentanamide
CID 134259653
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
tert-butyl 18-[[(2S)-5-[2-[2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 168749270
2-amino-N'-[2-(2-aminoethylamino)ethyl]-N-[3-(2-methoxyethoxy)propyl]pentanediamide
CID 155773621
(2S)-N-(1-acetamido-8,8-dimethyl-6-oxononan-5-yl)-6-amino-2-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]hexanamide
CID 170747971
tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 170029738
N-[2-(2-methoxyethoxy)ethyl]-4,4-dimethylpentanamide
CID 139430629
18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide
CID 158898054
(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide
CID 175632355

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine?
The IUPAC name of (2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine (CID 170966766) is (2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine.
What is the SMILES notation for (2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine?
The canonical SMILES for (2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine is CCN.COCCOCCOCCOCCNC(=O)[C@H](CCC(=O)NCCCCNC=O)NC(=O)C(C)(C)COCC(C)(C)C.
What is the InChIKey of (2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine?
The InChIKey is DFANGWGPIBIPBR-JIDHJSLPSA-N. The full InChI is InChI=1S/C29H56N4O9.C2H7N/c1-28(2,3)21-42-22-29(4,5)27(37)33-24(9-10-25(35)31-12-8-7-11-30-23-34)26(36)32-13-14-39-17-18-41-20-19-40-16-15-38-6;1-2-3/h23-24H,7-22H2,1-6H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37);2-3H2,1H3/t24-;/m0./s1.
What are the key properties of (2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine?
(2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine has a molecular weight of 649.87 g/mol, XLogP of 0.76, 27 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-N'-(4-formamidobutyl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pentanediamide;ethanamine is sourced from PubChem (CID 170966766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).