[(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate

C49H95N3O8 — CID 151450449

IUPAC[(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC(O)CCC(=O)NCCCC(CO)NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C49H95N3O8/c1-4-7-10-13-16-19-22-25-28-33-43(54)39-47(57)51-42(41-53)32-31-38-50-45(55)36-37-46(56)52-48(58)40-44(34-29-26-23-20-17-14-11-8-5-2)60-49(59)35-30-27-24-21-18-15-12-9-6-3/h42-44,46,53-54,56H,4-41H2,1-3H3,(H,50,55)(H,51,57)(H,52,58)/t42?,43-,44-,46?/m1/s1
InChIKeyPGJPSKJBQQJOPT-MOIQCBELSA-N
MW854.31 g/mol
LogP10.39
Rot. Bonds45

About [(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate

[(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate (PubChem CID 151450449) has the molecular formula C49H95N3O8 and a molecular weight of 854.31 g/mol. Its IUPAC name is [(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate
PubChem CID151450449
Molecular FormulaC49H95N3O8
Molecular Weight854.31 g/mol
Exact Mass853.71
IUPAC Name[(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC(O)CCC(=O)NCCCC(CO)NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C49H95N3O8/c1-4-7-10-13-16-19-22-25-28-33-43(54)39-47(57)51-42(41-53)32-31-38-50-45(55)36-37-46(56)52-48(58)40-44(34-29-26-23-20-17-14-11-8-5-2)60-49(59)35-30-27-24-21-18-15-12-9-6-3/h42-44,46,53-54,56H,4-41H2,1-3H3,(H,50,55)(H,51,57)(H,52,58)/t42?,43-,44-,46?/m1/s1
InChIKeyPGJPSKJBQQJOPT-MOIQCBELSA-N
XLogP10.39
TPSA174.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.31
LogP ≤ 510.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
[1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate
CID 87328402
(3R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[[(4R)-5-(6-hydroxyhexanoyloxy)-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutanoic acid
CID 10306804
(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-[[(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
[1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 22053242
[1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 22053169
[1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate
CID 164508943
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate
CID 164504327
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate
CID 164504297
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate
CID 164503561

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate?
The IUPAC name of [(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate (CID 151450449) is [(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate.
What is the SMILES notation for [(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate?
The canonical SMILES for [(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC(O)CCC(=O)NCCCC(CO)NC(=O)C[C@H](O)CCCCCCCCCCC.
What is the InChIKey of [(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate?
The InChIKey is PGJPSKJBQQJOPT-MOIQCBELSA-N. The full InChI is InChI=1S/C49H95N3O8/c1-4-7-10-13-16-19-22-25-28-33-43(54)39-47(57)51-42(41-53)32-31-38-50-45(55)36-37-46(56)52-48(58)40-44(34-29-26-23-20-17-14-11-8-5-2)60-49(59)35-30-27-24-21-18-15-12-9-6-3/h42-44,46,53-54,56H,4-41H2,1-3H3,(H,50,55)(H,51,57)(H,52,58)/t42?,43-,44-,46?/m1/s1.
What are the key properties of [(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate?
[(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate has a molecular weight of 854.31 g/mol, XLogP of 10.39, 45 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate is sourced from PubChem (CID 151450449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).