(3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid

C55H103N3O11 — CID 10306804

IUPAC(3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H](CC(=O)O)C(=O)NCCC[C@H](COC(=O)CCCCCO)NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C55H103N3O11/c1-4-7-10-13-16-19-22-25-29-36-47(60)42-50(61)57-46(45-68-53(65)38-32-28-33-41-59)35-34-40-56-55(67)49(44-52(63)64)58-51(62)43-48(37-30-26-23-20-17-14-11-8-5-2)69-54(66)39-31-27-24-21-18-15-12-9-6-3/h46-49,59-60H,4-45H2,1-3H3,(H,56,67)(H,57,61)(H,58,62)(H,63,64)/t46-,47-,48-,49-/m1/s1
InChIKeyTVYXBEVHYRIKHC-OGBYROOVSA-N
MW982.44 g/mol
LogP11.24
Rot. Bonds51

About (3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid

(3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid (PubChem CID 10306804) has the molecular formula C55H103N3O11 and a molecular weight of 982.44 g/mol. Its IUPAC name is (3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid
PubChem CID10306804
Molecular FormulaC55H103N3O11
Molecular Weight982.44 g/mol
Exact Mass981.76
IUPAC Name(3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H](CC(=O)O)C(=O)NCCC[C@H](COC(=O)CCCCCO)NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C55H103N3O11/c1-4-7-10-13-16-19-22-25-29-36-47(60)42-50(61)57-46(45-68-53(65)38-32-28-33-41-59)35-34-40-56-55(67)49(44-52(63)64)58-51(62)43-48(37-30-26-23-20-17-14-11-8-5-2)69-54(66)39-31-27-24-21-18-15-12-9-6-3/h46-49,59-60H,4-45H2,1-3H3,(H,56,67)(H,57,61)(H,58,62)(H,63,64)/t46-,47-,48-,49-/m1/s1
InChIKeyTVYXBEVHYRIKHC-OGBYROOVSA-N
XLogP11.24
TPSA217.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds51
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.44
LogP ≤ 511.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(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)-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
[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)-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
[1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate
CID 87328402
[(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 151450449
[1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 22053169
[1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 22053242
[(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 158953155
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-nonanoyloxydodecanoic acid
CID 171117444

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid (CID 10306804) is (3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid is CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H](CC(=O)O)C(=O)NCCC[C@H](COC(=O)CCCCCO)NC(=O)C[C@H](O)CCCCCCCCCCC.
What is the InChIKey of (3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid?
The InChIKey is TVYXBEVHYRIKHC-OGBYROOVSA-N. The full InChI is InChI=1S/C55H103N3O11/c1-4-7-10-13-16-19-22-25-29-36-47(60)42-50(61)57-46(45-68-53(65)38-32-28-33-41-59)35-34-40-56-55(67)49(44-52(63)64)58-51(62)43-48(37-30-26-23-20-17-14-11-8-5-2)69-54(66)39-31-27-24-21-18-15-12-9-6-3/h46-49,59-60H,4-45H2,1-3H3,(H,56,67)(H,57,61)(H,58,62)(H,63,64)/t46-,47-,48-,49-/m1/s1.
What are the key properties of (3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid?
(3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid has a molecular weight of 982.44 g/mol, XLogP of 11.24, 51 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10306804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).