1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate

C47H82N2O7 — CID 10533287

IUPAC1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate
SMILESCC(C)CCCCCCCCCCC[C@H](O)CC(=O)N[C@@H](CCCC(=O)OCc1ccccc1)C(=O)O[C@@H](CCCCCCCCCCCC(C)C)CC(N)=O
InChIInChI=1S/C47H82N2O7/c1-38(2)27-20-15-11-7-5-9-13-17-24-31-41(50)35-45(52)49-43(33-26-34-46(53)55-37-40-29-22-19-23-30-40)47(54)56-42(36-44(48)51)32-25-18-14-10-6-8-12-16-21-28-39(3)4/h19,22-23,29-30,38-39,41-43,50H,5-18,20-21,24-28,31-37H2,1-4H3,(H2,48,51)(H,49,52)/t41-,42-,43-/m0/s1
InChIKeyFFWKLKYZSIRRCK-SVWSIEHRSA-N
MW787.18 g/mol
LogP10.82
Rot. Bonds37

About 1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate

1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate (PubChem CID 10533287) has the molecular formula C47H82N2O7 and a molecular weight of 787.18 g/mol. Its IUPAC name is 1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate.

Molecular Properties

Compound Name1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate
PubChem CID10533287
Molecular FormulaC47H82N2O7
Molecular Weight787.18 g/mol
Exact Mass786.61
IUPAC Name1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate
SMILESCC(C)CCCCCCCCCCC[C@H](O)CC(=O)N[C@@H](CCCC(=O)OCc1ccccc1)C(=O)O[C@@H](CCCCCCCCCCCC(C)C)CC(N)=O
InChIInChI=1S/C47H82N2O7/c1-38(2)27-20-15-11-7-5-9-13-17-24-31-41(50)35-45(52)49-43(33-26-34-46(53)55-37-40-29-22-19-23-30-40)47(54)56-42(36-44(48)51)32-25-18-14-10-6-8-12-16-21-28-39(3)4/h19,22-23,29-30,38-39,41-43,50H,5-18,20-21,24-28,31-37H2,1-4H3,(H2,48,51)(H,49,52)/t41-,42-,43-/m0/s1
InChIKeyFFWKLKYZSIRRCK-SVWSIEHRSA-N
XLogP10.82
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.18
LogP ≤ 510.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate?
The IUPAC name of 1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate (CID 10533287) is 1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate.
What is the SMILES notation for 1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate?
The canonical SMILES for 1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate is CC(C)CCCCCCCCCCC[C@H](O)CC(=O)N[C@@H](CCCC(=O)OCc1ccccc1)C(=O)O[C@@H](CCCCCCCCCCCC(C)C)CC(N)=O.
What is the InChIKey of 1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate?
The InChIKey is FFWKLKYZSIRRCK-SVWSIEHRSA-N. The full InChI is InChI=1S/C47H82N2O7/c1-38(2)27-20-15-11-7-5-9-13-17-24-31-41(50)35-45(52)49-43(33-26-34-46(53)55-37-40-29-22-19-23-30-40)47(54)56-42(36-44(48)51)32-25-18-14-10-6-8-12-16-21-28-39(3)4/h19,22-23,29-30,38-39,41-43,50H,5-18,20-21,24-28,31-37H2,1-4H3,(H2,48,51)(H,49,52)/t41-,42-,43-/m0/s1.
What are the key properties of 1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate?
1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate has a molecular weight of 787.18 g/mol, XLogP of 10.82, 37 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]hexanedioate is sourced from PubChem (CID 10533287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).