[(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

C55H107N4O12P — CID 87421680

IUPAC[(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
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC(CCOP(=O)(O)O)C(=O)NCCCC(COC(=O)CCCCCN)NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C55H107N4O12P/c1-4-7-10-13-16-19-22-25-29-36-48(60)44-51(61)58-47(46-69-53(63)38-32-28-33-41-56)35-34-42-57-55(65)50(40-43-70-72(66,67)68)59-52(62)45-49(37-30-26-23-20-17-14-11-8-5-2)71-54(64)39-31-27-24-21-18-15-12-9-6-3/h47-50,60H,4-46,56H2,1-3H3,(H,57,65)(H,58,61)(H,59,62)(H2,66,67,68)/t47?,48-,49-,50?/m1/s1
InChIKeyCTXHRQVRJFSXQF-VCCDBDBUSA-N
MW1047.45 g/mol
LogP11.23
Rot. Bonds53

About [(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

[(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 (PubChem CID 87421680) has the molecular formula C55H107N4O12P and a molecular weight of 1047.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87421680
Molecular FormulaC55H107N4O12P
Molecular Weight1047.45 g/mol
Exact Mass1046.76
IUPAC Name[(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
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC(CCOP(=O)(O)O)C(=O)NCCCC(COC(=O)CCCCCN)NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C55H107N4O12P/c1-4-7-10-13-16-19-22-25-29-36-48(60)44-51(61)58-47(46-69-53(63)38-32-28-33-41-56)35-34-42-57-55(65)50(40-43-70-72(66,67)68)59-52(62)45-49(37-30-26-23-20-17-14-11-8-5-2)71-54(64)39-31-27-24-21-18-15-12-9-6-3/h47-50,60H,4-46,56H2,1-3H3,(H,57,65)(H,58,61)(H,59,62)(H2,66,67,68)/t47?,48-,49-,50?/m1/s1
InChIKeyCTXHRQVRJFSXQF-VCCDBDBUSA-N
XLogP11.23
TPSA252.91 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds53
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001047.45
LogP ≤ 511.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
(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
[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
[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
6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid
CID 137374127
[(3R)-1-[[1-[2-[[(2S,3S)-4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate
CID 89373776
[(3R)-1-[[1-[(3R)-3-hydroxydecoxy]-3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl]amino]-1-oxodecan-3-yl] (Z)-dodec-5-enoate
CID 58455564
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 14299940
[1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 57001271
2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 87560958

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC(CCOP(=O)(O)O)C(=O)NCCCC(COC(=O)CCCCCN)NC(=O)C[C@H](O)CCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is CTXHRQVRJFSXQF-VCCDBDBUSA-N. The full InChI is InChI=1S/C55H107N4O12P/c1-4-7-10-13-16-19-22-25-29-36-48(60)44-51(61)58-47(46-69-53(63)38-32-28-33-41-56)35-34-42-57-55(65)50(40-43-70-72(66,67)68)59-52(62)45-49(37-30-26-23-20-17-14-11-8-5-2)71-54(64)39-31-27-24-21-18-15-12-9-6-3/h47-50,60H,4-46,56H2,1-3H3,(H,57,65)(H,58,61)(H,59,62)(H2,66,67,68)/t47?,48-,49-,50?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1047.45 g/mol, XLogP of 11.23, 53 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87421680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).