[1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate

C49H95N3O6 — CID 87328402

IUPAC[1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(C)CCCNC(=O)C(CC)NC(=O)CC(O)CCCCCCCCCCC
InChIInChI=1S/C49H95N3O6/c1-6-10-13-16-19-22-25-28-31-36-43(53)40-46(54)52-45(9-4)49(57)50-39-34-35-42(5)51-47(55)41-44(37-32-29-26-23-20-17-14-11-7-2)58-48(56)38-33-30-27-24-21-18-15-12-8-3/h42-45,53H,6-41H2,1-5H3,(H,50,57)(H,51,55)(H,52,54)
InChIKeyLTJNKXILLDDQDX-UHFFFAOYSA-N
MW822.31 g/mol
LogP12.10
Rot. Bonds43

About [1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate

[1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate (PubChem CID 87328402) has the molecular formula C49H95N3O6 and a molecular weight of 822.31 g/mol. Its IUPAC name is [1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate.

Molecular Properties

Compound Name[1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate
PubChem CID87328402
Molecular FormulaC49H95N3O6
Molecular Weight822.31 g/mol
Exact Mass821.72
IUPAC Name[1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(C)CCCNC(=O)C(CC)NC(=O)CC(O)CCCCCCCCCCC
InChIInChI=1S/C49H95N3O6/c1-6-10-13-16-19-22-25-28-31-36-43(53)40-46(54)52-45(9-4)49(57)50-39-34-35-42(5)51-47(55)41-44(37-32-29-26-23-20-17-14-11-7-2)58-48(56)38-33-30-27-24-21-18-15-12-8-3/h42-45,53H,6-41H2,1-5H3,(H,50,57)(H,51,55)(H,52,54)
InChIKeyLTJNKXILLDDQDX-UHFFFAOYSA-N
XLogP12.10
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.31
LogP ≤ 512.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid
CID 162309841
(3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-oxobutanoic acid
CID 10191364
(3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid
CID 10306804
[(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 151450449
[(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 173279708
[(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 158953155
[(3R)-1-[[1-[[5-(6-aminohexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 87421680
3-hydroxy-N-octadecan-2-ylhexadecanamide
CID 174499474
[(3R)-1-[[(2S)-1-[[(4R)-4-[[(3R)-3-hydroxytetradecanoyl]amino]-5-(6-oxohexanoyloxy)pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 87421472
ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317
[1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 57001271
[(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate
CID 54512274

Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate?
The IUPAC name of [1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate (CID 87328402) is [1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate.
What is the SMILES notation for [1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate?
The canonical SMILES for [1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(C)CCCNC(=O)C(CC)NC(=O)CC(O)CCCCCCCCCCC.
What is the InChIKey of [1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate?
The InChIKey is LTJNKXILLDDQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95N3O6/c1-6-10-13-16-19-22-25-28-31-36-43(53)40-46(54)52-45(9-4)49(57)50-39-34-35-42(5)51-47(55)41-44(37-32-29-26-23-20-17-14-11-7-2)58-48(56)38-33-30-27-24-21-18-15-12-8-3/h42-45,53H,6-41H2,1-5H3,(H,50,57)(H,51,55)(H,52,54).
What are the key properties of [1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate?
[1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate has a molecular weight of 822.31 g/mol, XLogP of 12.10, 43 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate is sourced from PubChem (CID 87328402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).