[1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid

C49H98N3O12P — CID 162309841

IUPAC[1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(CCO)C(=O)NCCCC(CO)NC(=O)CC(O)CCCCCCCCCCC.O=P(O)(O)O
InChIInChI=1S/C49H95N3O8.H3O4P/c1-4-7-10-13-16-19-22-25-28-33-43(55)39-46(56)51-42(41-54)32-31-37-50-49(59)45(36-38-53)52-47(57)40-44(34-29-26-23-20-17-14-11-8-5-2)60-48(58)35-30-27-24-21-18-15-12-9-6-3;1-5(2,3)4/h42-45,53-55H,4-41H2,1-3H3,(H,50,59)(H,51,56)(H,52,57);(H3,1,2,3,4)
InChIKeyAWQMQPGIMRYOTA-UHFFFAOYSA-N
MW952.31 g/mol
LogP9.11
Rot. Bonds45

About [1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid

[1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid (PubChem CID 162309841) has the molecular formula C49H98N3O12P and a molecular weight of 952.31 g/mol. Its IUPAC name is [1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid.

Molecular Properties

Compound Name[1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid
PubChem CID162309841
Molecular FormulaC49H98N3O12P
Molecular Weight952.31 g/mol
Exact Mass951.69
IUPAC Name[1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(CCO)C(=O)NCCCC(CO)NC(=O)CC(O)CCCCCCCCCCC.O=P(O)(O)O
InChIInChI=1S/C49H95N3O8.H3O4P/c1-4-7-10-13-16-19-22-25-28-33-43(55)39-46(56)51-42(41-54)32-31-37-50-49(59)45(36-38-53)52-47(57)40-44(34-29-26-23-20-17-14-11-8-5-2)60-48(58)35-30-27-24-21-18-15-12-9-6-3;1-5(2,3)4/h42-45,53-55H,4-41H2,1-3H3,(H,50,59)(H,51,56)(H,52,57);(H3,1,2,3,4)
InChIKeyAWQMQPGIMRYOTA-UHFFFAOYSA-N
XLogP9.11
TPSA252.05 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.31
LogP ≤ 59.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid with MolForge

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Related Compounds

[(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)-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
[1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate
CID 87328402
[(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)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate
CID 54512274
[(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-oxohexadecan-3-yl] henicosanoate
CID 164504297

Frequently Asked Questions

What is the IUPAC name of [1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid?
The IUPAC name of [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) is [1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid.
What is the SMILES notation for [1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid?
The canonical SMILES for [1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid is CCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(CCO)C(=O)NCCCC(CO)NC(=O)CC(O)CCCCCCCCCCC.O=P(O)(O)O.
What is the InChIKey of [1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid?
The InChIKey is AWQMQPGIMRYOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95N3O8.H3O4P/c1-4-7-10-13-16-19-22-25-28-33-43(55)39-46(56)51-42(41-54)32-31-37-50-49(59)45(36-38-53)52-47(57)40-44(34-29-26-23-20-17-14-11-8-5-2)60-48(58)35-30-27-24-21-18-15-12-9-6-3;1-5(2,3)4/h42-45,53-55H,4-41H2,1-3H3,(H,50,59)(H,51,56)(H,52,57);(H3,1,2,3,4).
What are the key properties of [1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid?
[1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid has a molecular weight of 952.31 g/mol, XLogP of 9.11, 45 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-hydroxy-1-[[5-hydroxy-4-(3-hydroxytetradecanoylamino)pentyl]amino]-1-oxobutan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate;phosphoric acid is sourced from PubChem (CID 162309841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).