[1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate

C38H70N2O7 — CID 162815318

IUPAC[1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate
SMILESCOC(=O)C(CO)NC(=O)CNC(=O)CC(CCCCCCCCCCCC(C)C)OC(=O)CCC=CCCCCCCCC(C)C
InChIInChI=1S/C38H70N2O7/c1-31(2)24-20-16-12-8-6-10-14-18-22-26-33(28-35(42)39-29-36(43)40-34(30-41)38(45)46-5)47-37(44)27-23-19-15-11-7-9-13-17-21-25-32(3)4/h15,19,31-34,41H,6-14,16-18,20-30H2,1-5H3,(H,39,42)(H,40,43)
InChIKeySSEOXPGJAKAHJQ-UHFFFAOYSA-N
MW666.99 g/mol
LogP7.72
Rot. Bonds31

About [1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate

[1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate (PubChem CID 162815318) has the molecular formula C38H70N2O7 and a molecular weight of 666.99 g/mol. Its IUPAC name is [1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate.

Molecular Properties

Compound Name[1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate
PubChem CID162815318
Molecular FormulaC38H70N2O7
Molecular Weight666.99 g/mol
Exact Mass666.52
IUPAC Name[1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate
SMILESCOC(=O)C(CO)NC(=O)CNC(=O)CC(CCCCCCCCCCCC(C)C)OC(=O)CCC=CCCCCCCCC(C)C
InChIInChI=1S/C38H70N2O7/c1-31(2)24-20-16-12-8-6-10-14-18-22-26-33(28-35(42)39-29-36(43)40-34(30-41)38(45)46-5)47-37(44)27-23-19-15-11-7-9-13-17-21-25-32(3)4/h15,19,31-34,41H,6-14,16-18,20-30H2,1-5H3,(H,39,42)(H,40,43)
InChIKeySSEOXPGJAKAHJQ-UHFFFAOYSA-N
XLogP7.72
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.99
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate with MolForge

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Related Compounds

[(3R)-1-[[2-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate
CID 139590624
2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid
CID 164501325
(2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid
CID 88723938
2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 164504218
methyl (Z)-17-methyloctadec-4-enoate
CID 10686436
2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 164502647
3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid
CID 164507899
methyl (2S)-3-hydroxy-2-[[(Z,3R)-3-[(2S)-3-hydroxy-2-[[(3S)-3-hydroxydecanoyl]amino]propanoyl]oxydodec-5-enoyl]amino]propanoate
CID 163092515
[(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate
CID 164510602
methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate
CID 86583928
[1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate
CID 164503097
[1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate
CID 164509024

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate?
The IUPAC name of [1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate (CID 162815318) is [1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate.
What is the SMILES notation for [1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate?
The canonical SMILES for [1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate is COC(=O)C(CO)NC(=O)CNC(=O)CC(CCCCCCCCCCCC(C)C)OC(=O)CCC=CCCCCCCCC(C)C.
What is the InChIKey of [1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate?
The InChIKey is SSEOXPGJAKAHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70N2O7/c1-31(2)24-20-16-12-8-6-10-14-18-22-26-33(28-35(42)39-29-36(43)40-34(30-41)38(45)46-5)47-37(44)27-23-19-15-11-7-9-13-17-21-25-32(3)4/h15,19,31-34,41H,6-14,16-18,20-30H2,1-5H3,(H,39,42)(H,40,43).
What are the key properties of [1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate?
[1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate has a molecular weight of 666.99 g/mol, XLogP of 7.72, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate is sourced from PubChem (CID 162815318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).