N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide

C28H57N5O3 — CID 57413875

IUPACN-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN
InChIInChI=1S/C28H57N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-27(35)32-25(18-15-16-21-29)23-33(24-26(31)34)28(36)20-17-22-30/h25H,2-24,29-30H2,1H3,(H2,31,34)(H,32,35)/t25-/m0/s1
InChIKeyQFRRILLJTRHUHE-VWLOTQADSA-N
MW511.80 g/mol
LogP4.13
Rot. Bonds26

About N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide

N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide (PubChem CID 57413875) has the molecular formula C28H57N5O3 and a molecular weight of 511.80 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide
PubChem CID57413875
Molecular FormulaC28H57N5O3
Molecular Weight511.80 g/mol
Exact Mass511.45
IUPAC NameN-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN
InChIInChI=1S/C28H57N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-27(35)32-25(18-15-16-21-29)23-33(24-26(31)34)28(36)20-17-22-30/h25H,2-24,29-30H2,1H3,(H2,31,34)(H,32,35)/t25-/m0/s1
InChIKeyQFRRILLJTRHUHE-VWLOTQADSA-N
XLogP4.13
TPSA144.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.80
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide?
The IUPAC name of N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide (CID 57413875) is N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN.
What is the InChIKey of N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide?
The InChIKey is QFRRILLJTRHUHE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H57N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-27(35)32-25(18-15-16-21-29)23-33(24-26(31)34)28(36)20-17-22-30/h25H,2-24,29-30H2,1H3,(H2,31,34)(H,32,35)/t25-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide?
N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide has a molecular weight of 511.80 g/mol, XLogP of 4.13, 26 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]hexadecanamide is sourced from PubChem (CID 57413875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).