(2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide

C21H41N5O6 — CID 168852497

IUPAC(2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide
SMILESCCCC(=O)NCCOCCNC(=O)CC[C@H](N)C(=O)NCCOCCNC(=O)CCC
InChIInChI=1S/C21H41N5O6/c1-3-5-18(27)23-9-13-31-15-11-25-20(29)8-7-17(22)21(30)26-12-16-32-14-10-24-19(28)6-4-2/h17H,3-16,22H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30)/t17-/m0/s1
InChIKeyOHRHFNIZVUNIJK-KRWDZBQOSA-N
MW459.59 g/mol
LogP-0.81
Rot. Bonds20

About (2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide

(2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide (PubChem CID 168852497) has the molecular formula C21H41N5O6 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide
PubChem CID168852497
Molecular FormulaC21H41N5O6
Molecular Weight459.59 g/mol
Exact Mass459.31
IUPAC Name(2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide
SMILESCCCC(=O)NCCOCCNC(=O)CC[C@H](N)C(=O)NCCOCCNC(=O)CCC
InChIInChI=1S/C21H41N5O6/c1-3-5-18(27)23-9-13-31-15-11-25-20(29)8-7-17(22)21(30)26-12-16-32-14-10-24-19(28)6-4-2/h17H,3-16,22H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30)/t17-/m0/s1
InChIKeyOHRHFNIZVUNIJK-KRWDZBQOSA-N
XLogP-0.81
TPSA160.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-propoxyethoxy)ethyl]butanamide
CID 88853938
N-[2-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylbutanamide
CID 129177572
(2S)-2-amino-N-(2-ethoxyethyl)pentanamide
CID 107568294
ethene;N-[2-[2-(3-methylbutoxy)ethoxy]ethyl]butanamide;molecular hydrogen
CID 176934514
N-[2-[2-[3-(2-aminoethoxy)propanoylamino]ethoxy]ethyl]butanamide
CID 168852472
N-[2-(2-methanidyloxyethoxy)ethyl]butanamide;2-methylpropane;yttrium
CID 153336214
4-amino-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoic acid
CID 64888561
4-amino-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoic acid
CID 64890122
ethane;N-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethyl]butanamide
CID 166081207
3-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]propanoic acid
CID 175775195
4,5-dimethyl-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 178008137
(2S)-2,6-diamino-N-[2-(2-propoxyethoxy)ethyl]hexanamide
CID 58954613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide?
The IUPAC name of (2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide (CID 168852497) is (2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide.
What is the SMILES notation for (2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide?
The canonical SMILES for (2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide is CCCC(=O)NCCOCCNC(=O)CC[C@H](N)C(=O)NCCOCCNC(=O)CCC.
What is the InChIKey of (2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide?
The InChIKey is OHRHFNIZVUNIJK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H41N5O6/c1-3-5-18(27)23-9-13-31-15-11-25-20(29)8-7-17(22)21(30)26-12-16-32-14-10-24-19(28)6-4-2/h17H,3-16,22H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide?
(2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide has a molecular weight of 459.59 g/mol, XLogP of -0.81, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 168852497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).