(3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-oxobutanoic acid

C51H96N4O10 — CID 10191364

IUPAC(3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]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)CN)NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C51H96N4O10/c1-4-7-10-13-16-19-22-25-28-33-43(56)37-46(57)54-42(41-64-50(62)40-52)32-31-36-53-51(63)45(39-48(59)60)55-47(58)38-44(34-29-26-23-20-17-14-11-8-5-2)65-49(61)35-30-27-24-21-18-15-12-9-6-3/h42-45,56H,4-41,52H2,1-3H3,(H,53,63)(H,54,57)(H,55,58)(H,59,60)/t42-,43-,44-,45-/m1/s1
InChIKeyLUJSVVXXOHEZCD-XISJIPAJSA-N
MW925.35 g/mol
LogP9.64
Rot. Bonds47

About (3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-oxobutanoic acid

(3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-oxobutanoic acid (PubChem CID 10191364) has the molecular formula C51H96N4O10 and a molecular weight of 925.35 g/mol. Its IUPAC name is (3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-oxobutanoic acid
PubChem CID10191364
Molecular FormulaC51H96N4O10
Molecular Weight925.35 g/mol
Exact Mass924.71
IUPAC Name(3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]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)CN)NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C51H96N4O10/c1-4-7-10-13-16-19-22-25-28-33-43(56)37-46(57)54-42(41-64-50(62)40-52)32-31-36-53-51(63)45(39-48(59)60)55-47(58)38-44(34-29-26-23-20-17-14-11-8-5-2)65-49(61)35-30-27-24-21-18-15-12-9-6-3/h42-45,56H,4-41,52H2,1-3H3,(H,53,63)(H,54,57)(H,55,58)(H,59,60)/t42-,43-,44-,45-/m1/s1
InChIKeyLUJSVVXXOHEZCD-XISJIPAJSA-N
XLogP9.64
TPSA223.45 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds47
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.35
LogP ≤ 59.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(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-[[5-(6-aminohexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-1-oxo-4-phosphonooxybutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 87421680
[(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
[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-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 151450449
6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid
CID 137374127
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
3-nonanoyloxydodecanoic acid
CID 171117444

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-oxobutanoic acid (CID 10191364) is (3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]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)CN)NC(=O)C[C@H](O)CCCCCCCCCCC.
What is the InChIKey of (3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-oxobutanoic acid?
The InChIKey is LUJSVVXXOHEZCD-XISJIPAJSA-N. The full InChI is InChI=1S/C51H96N4O10/c1-4-7-10-13-16-19-22-25-28-33-43(56)37-46(57)54-42(41-64-50(62)40-52)32-31-36-53-51(63)45(39-48(59)60)55-47(58)38-44(34-29-26-23-20-17-14-11-8-5-2)65-49(61)35-30-27-24-21-18-15-12-9-6-3/h42-45,56H,4-41,52H2,1-3H3,(H,53,63)(H,54,57)(H,55,58)(H,59,60)/t42-,43-,44-,45-/m1/s1.
What are the key properties of (3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-oxobutanoic acid?
(3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-oxobutanoic acid has a molecular weight of 925.35 g/mol, XLogP of 9.64, 47 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[(4R)-5-(2-aminoacetyl)oxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10191364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).