[(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate

C23H46N4O5 — CID 101365743

IUPAC[(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C23H46N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-15-21(29)31-17-19(28)18-32-22(30)20(24)14-13-16-27-23(25)26/h19-20,28H,2-18,24H2,1H3,(H4,25,26,27)/t19-,20+/m1/s1
InChIKeyALJQYEQUQYZBCL-UXHICEINSA-N
MW458.64 g/mol
LogP2.52
Rot. Bonds21

About [(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate

[(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate (PubChem CID 101365743) has the molecular formula C23H46N4O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is [(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate.

Molecular Properties

Compound Name[(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate
PubChem CID101365743
Molecular FormulaC23H46N4O5
Molecular Weight458.64 g/mol
Exact Mass458.35
IUPAC Name[(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C23H46N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-15-21(29)31-17-19(28)18-32-22(30)20(24)14-13-16-27-23(25)26/h19-20,28H,2-18,24H2,1H3,(H4,25,26,27)/t19-,20+/m1/s1
InChIKeyALJQYEQUQYZBCL-UXHICEINSA-N
XLogP2.52
TPSA163.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate
CID 11751871
[(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate
CID 101365740
[3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride
CID 11751870
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate?
The IUPAC name of [(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate (CID 101365743) is [(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate.
What is the SMILES notation for [(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate?
The canonical SMILES for [(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of [(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate?
The InChIKey is ALJQYEQUQYZBCL-UXHICEINSA-N. The full InChI is InChI=1S/C23H46N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-15-21(29)31-17-19(28)18-32-22(30)20(24)14-13-16-27-23(25)26/h19-20,28H,2-18,24H2,1H3,(H4,25,26,27)/t19-,20+/m1/s1.
What are the key properties of [(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate?
[(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate has a molecular weight of 458.64 g/mol, XLogP of 2.52, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate is sourced from PubChem (CID 101365743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).