6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid

C31H58N2O6 — CID 177324906

IUPAC6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCCCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C31H58N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-28(35)33-26(30(38)39-31(2,3)4)23-24-27(34)32-25-20-17-19-22-29(36)37/h26H,5-25H2,1-4H3,(H,32,34)(H,33,35)(H,36,37)/t26-/m0/s1
InChIKeyZLGHOHDXSQOMPC-SANMLTNESA-N
MW554.81 g/mol
LogP6.84
Rot. Bonds25

About 6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid

6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 177324906) has the molecular formula C31H58N2O6 and a molecular weight of 554.81 g/mol. Its IUPAC name is 6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
PubChem CID177324906
Molecular FormulaC31H58N2O6
Molecular Weight554.81 g/mol
Exact Mass554.43
IUPAC Name6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCCCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C31H58N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-28(35)33-26(30(38)39-31(2,3)4)23-24-27(34)32-25-20-17-19-22-29(36)37/h26H,5-25H2,1-4H3,(H,32,34)(H,33,35)(H,36,37)/t26-/m0/s1
InChIKeyZLGHOHDXSQOMPC-SANMLTNESA-N
XLogP6.84
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.81
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid with MolForge

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Related Compounds

tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate
CID 159752971
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 141377961
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid
CID 135285168
5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174631288
(2S)-2-amino-6-[6-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid
CID 177135848
(4S)-4-(dodecanoylamino)-5-(7-hexylhexadecan-7-yloxy)-5-oxopentanoic acid
CID 87920099
16-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-16-oxohexadecanoic acid
CID 121439554
(4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59180738
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985

Frequently Asked Questions

What is the IUPAC name of 6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid (CID 177324906) is 6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCCCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid?
The InChIKey is ZLGHOHDXSQOMPC-SANMLTNESA-N. The full InChI is InChI=1S/C31H58N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-28(35)33-26(30(38)39-31(2,3)4)23-24-27(34)32-25-20-17-19-22-29(36)37/h26H,5-25H2,1-4H3,(H,32,34)(H,33,35)(H,36,37)/t26-/m0/s1.
What are the key properties of 6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid?
6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 554.81 g/mol, XLogP of 6.84, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 177324906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).