[3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

C39H74N4O7 — CID 90850101

IUPAC[3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)[C@H](CCCN=C(N)N)NC(C)=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C39H74N4O7/c1-4-6-8-10-12-14-16-18-20-22-24-28-36(45)48-31-34(32-49-38(47)35(43-33(3)44)27-26-30-42-39(40)41)50-37(46)29-25-23-21-19-17-15-13-11-9-7-5-2/h34-35H,4-32H2,1-3H3,(H,43,44)(H4,40,41,42)/t34?,35-/m0/s1
InChIKeyIXZAFVYLGGYWSY-HTIIIDOHSA-N
MW711.04 g/mol
LogP7.95
Rot. Bonds35

About [3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

[3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 90850101) has the molecular formula C39H74N4O7 and a molecular weight of 711.04 g/mol. Its IUPAC name is [3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
PubChem CID90850101
Molecular FormulaC39H74N4O7
Molecular Weight711.04 g/mol
Exact Mass710.56
IUPAC Name[3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)[C@H](CCCN=C(N)N)NC(C)=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C39H74N4O7/c1-4-6-8-10-12-14-16-18-20-22-24-28-36(45)48-31-34(32-49-38(47)35(43-33(3)44)27-26-30-42-39(40)41)50-37(46)29-25-23-21-19-17-15-13-11-9-7-5-2/h34-35H,4-32H2,1-3H3,(H,43,44)(H4,40,41,42)/t34?,35-/m0/s1
InChIKeyIXZAFVYLGGYWSY-HTIIIDOHSA-N
XLogP7.95
TPSA172.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.04
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

[5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium
CID 102153594
[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] nonadecanoate
CID 131778331
[(2S)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] tetradecanoate
CID 131805386
[(2S)-2-dodecanoyloxy-3-pentadecanoyloxypropyl] docosanoate
CID 131809390
(3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate
CID 138295775
1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate
CID 87173362
[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate
CID 131779450
[(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131803388
[(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate
CID 131806569
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] tetradecanoate
CID 131807412
(2-hexadecanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165247209
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (CID 90850101) is [3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(COC(=O)[C@H](CCCN=C(N)N)NC(C)=O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is IXZAFVYLGGYWSY-HTIIIDOHSA-N. The full InChI is InChI=1S/C39H74N4O7/c1-4-6-8-10-12-14-16-18-20-22-24-28-36(45)48-31-34(32-49-38(47)35(43-33(3)44)27-26-30-42-39(40)41)50-37(46)29-25-23-21-19-17-15-13-11-9-7-5-2/h34-35H,4-32H2,1-3H3,(H,43,44)(H4,40,41,42)/t34?,35-/m0/s1.
What are the key properties of [3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
[3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 711.04 g/mol, XLogP of 7.95, 35 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 90850101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).