[[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate

C20H40N4O5 — CID 58660988

IUPAC[[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate
SMILESCCCCCC(=O)NCCCCC(NOC(=O)C(CCCCN)NC)C(=O)OC
InChIInChI=1S/C20H40N4O5/c1-4-5-6-13-18(25)23-15-10-8-12-17(19(26)28-3)24-29-20(27)16(22-2)11-7-9-14-21/h16-17,22,24H,4-15,21H2,1-3H3,(H,23,25)
InChIKeyQHNHDZDPGCWDKN-UHFFFAOYSA-N
MW416.56 g/mol
LogP1.16
Rot. Bonds18

About [[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate

[[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate (PubChem CID 58660988) has the molecular formula C20H40N4O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is [[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate.

Molecular Properties

Compound Name[[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate
PubChem CID58660988
Molecular FormulaC20H40N4O5
Molecular Weight416.56 g/mol
Exact Mass416.30
IUPAC Name[[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate
SMILESCCCCCC(=O)NCCCCC(NOC(=O)C(CCCCN)NC)C(=O)OC
InChIInChI=1S/C20H40N4O5/c1-4-5-6-13-18(25)23-15-10-8-12-17(19(26)28-3)24-29-20(27)16(22-2)11-7-9-14-21/h16-17,22,24H,4-15,21H2,1-3H3,(H,23,25)
InChIKeyQHNHDZDPGCWDKN-UHFFFAOYSA-N
XLogP1.16
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate with MolForge

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Related Compounds

[[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate;1-hexylperoxypyrrolidine-2,5-dione;methane;6-methoxy-5-N-methylhexane-1,5-diamine;hydrobromide
CID 159939749
N-[6-[[6-amino-2-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexyl]dodecanamide
CID 174243658
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate
CID 58895159
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
N-(6-aminohexyl)dodecanamide
CID 13030555
N-(4-aminobutyl)tetracosanamide
CID 171117181
N-(9-aminononyl)nonanamide
CID 154091260
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801

Frequently Asked Questions

What is the IUPAC name of [[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate?
The IUPAC name of [[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate (CID 58660988) is [[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate.
What is the SMILES notation for [[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate?
The canonical SMILES for [[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate is CCCCCC(=O)NCCCCC(NOC(=O)C(CCCCN)NC)C(=O)OC.
What is the InChIKey of [[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate?
The InChIKey is QHNHDZDPGCWDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O5/c1-4-5-6-13-18(25)23-15-10-8-12-17(19(26)28-3)24-29-20(27)16(22-2)11-7-9-14-21/h16-17,22,24H,4-15,21H2,1-3H3,(H,23,25).
What are the key properties of [[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate?
[[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate has a molecular weight of 416.56 g/mol, XLogP of 1.16, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate is sourced from PubChem (CID 58660988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).