(2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide

C21H41N3O3 — CID 11417726

IUPAC(2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide
SMILESCCCCNC(=O)CC[C@H](NC(=O)C(CC)CCCC)C(=O)NCCCC
InChIInChI=1S/C21H41N3O3/c1-5-9-12-17(8-4)20(26)24-18(21(27)23-16-11-7-3)13-14-19(25)22-15-10-6-2/h17-18H,5-16H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)/t17?,18-/m0/s1
InChIKeyOVUBDKNXJHOLMI-ZVAWYAOSSA-N
MW383.58 g/mol
LogP3.30
Rot. Bonds16

About (2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide

(2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide (PubChem CID 11417726) has the molecular formula C21H41N3O3 and a molecular weight of 383.58 g/mol. Its IUPAC name is (2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide.

Molecular Properties

Compound Name(2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide
PubChem CID11417726
Molecular FormulaC21H41N3O3
Molecular Weight383.58 g/mol
Exact Mass383.31
IUPAC Name(2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide
SMILESCCCCNC(=O)CC[C@H](NC(=O)C(CC)CCCC)C(=O)NCCCC
InChIInChI=1S/C21H41N3O3/c1-5-9-12-17(8-4)20(26)24-18(21(27)23-16-11-7-3)13-14-19(25)22-15-10-6-2/h17-18H,5-16H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)/t17?,18-/m0/s1
InChIKeyOVUBDKNXJHOLMI-ZVAWYAOSSA-N
XLogP3.30
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide?
The IUPAC name of (2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide (CID 11417726) is (2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide.
What is the SMILES notation for (2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide?
The canonical SMILES for (2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide is CCCCNC(=O)CC[C@H](NC(=O)C(CC)CCCC)C(=O)NCCCC.
What is the InChIKey of (2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide?
The InChIKey is OVUBDKNXJHOLMI-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H41N3O3/c1-5-9-12-17(8-4)20(26)24-18(21(27)23-16-11-7-3)13-14-19(25)22-15-10-6-2/h17-18H,5-16H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)/t17?,18-/m0/s1.
What are the key properties of (2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide?
(2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide has a molecular weight of 383.58 g/mol, XLogP of 3.30, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N'-dibutyl-2-(2-ethylhexanoylamino)pentanediamide is sourced from PubChem (CID 11417726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).