ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate

C39H77N3O5 — CID 15604625

IUPACditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C39H77N3O5/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-46-37(43)31-30-36(42-38(44)35(41)29-25-26-32-40)39(45)47-34-28-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,40-41H2,1-2H3,(H,42,44)/t35-,36-/m0/s1
InChIKeyQPNGPBLPTGHAOK-ZPGRZCPFSA-N
MW668.06 g/mol
LogP9.20
Rot. Bonds36

About ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate

ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate (PubChem CID 15604625) has the molecular formula C39H77N3O5 and a molecular weight of 668.06 g/mol. Its IUPAC name is ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
PubChem CID15604625
Molecular FormulaC39H77N3O5
Molecular Weight668.06 g/mol
Exact Mass667.59
IUPAC Nameditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C39H77N3O5/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-46-37(43)31-30-36(42-38(44)35(41)29-25-26-32-40)39(45)47-34-28-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,40-41H2,1-2H3,(H,42,44)/t35-,36-/m0/s1
InChIKeyQPNGPBLPTGHAOK-ZPGRZCPFSA-N
XLogP9.20
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.06
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate with MolForge

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Related Compounds

octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
CID 172797569
(2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid
CID 24861004
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
dimethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
CID 89117111
(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800

Frequently Asked Questions

What is the IUPAC name of ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate?
The IUPAC name of ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate (CID 15604625) is ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate.
What is the SMILES notation for ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate?
The canonical SMILES for ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate is CCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate?
The InChIKey is QPNGPBLPTGHAOK-ZPGRZCPFSA-N. The full InChI is InChI=1S/C39H77N3O5/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-46-37(43)31-30-36(42-38(44)35(41)29-25-26-32-40)39(45)47-34-28-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,40-41H2,1-2H3,(H,42,44)/t35-,36-/m0/s1.
What are the key properties of ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate?
ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate has a molecular weight of 668.06 g/mol, XLogP of 9.20, 36 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate is sourced from PubChem (CID 15604625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).