1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate

C38H51N3O7 — CID 57168101

IUPAC1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate
SMILESCCCCCCCCCOCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C38H51N3O7/c1-2-3-4-5-6-7-13-25-46-26-15-19-31(27-35(39)42)48-38(45)34(21-14-22-36(43)47-28-29-16-9-8-10-17-29)41-37(44)33-24-23-30-18-11-12-20-32(30)40-33/h8-12,16-18,20,23-24,31,34H,2-7,13-15,19,21-22,25-28H2,1H3,(H2,39,42)(H,41,44)/t31-,34-/m0/s1
InChIKeyCHWHVCABSZOGFC-VBTAUBHQSA-N
MW661.84 g/mol
LogP6.58
Rot. Bonds24

About 1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate

1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate (PubChem CID 57168101) has the molecular formula C38H51N3O7 and a molecular weight of 661.84 g/mol. Its IUPAC name is 1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate.

Molecular Properties

Compound Name1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate
PubChem CID57168101
Molecular FormulaC38H51N3O7
Molecular Weight661.84 g/mol
Exact Mass661.37
IUPAC Name1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate
SMILESCCCCCCCCCOCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C38H51N3O7/c1-2-3-4-5-6-7-13-25-46-26-15-19-31(27-35(39)42)48-38(45)34(21-14-22-36(43)47-28-29-16-9-8-10-17-29)41-37(44)33-24-23-30-18-11-12-20-32(30)40-33/h8-12,16-18,20,23-24,31,34H,2-7,13-15,19,21-22,25-28H2,1H3,(H2,39,42)(H,41,44)/t31-,34-/m0/s1
InChIKeyCHWHVCABSZOGFC-VBTAUBHQSA-N
XLogP6.58
TPSA146.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.84
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate
CID 54175512
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate
CID 57161813
1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate
CID 57257664
(5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid
CID 57095984
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate
CID 70294996
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate
CID 70296568
6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 70293400
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]amino]hexanedioate
CID 57258938
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-(pyridine-3-carbonylamino)hexanoic acid
CID 57299750
N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 67678027

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate?
The IUPAC name of 1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate (CID 57168101) is 1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate.
What is the SMILES notation for 1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate?
The canonical SMILES for 1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate is CCCCCCCCCOCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of 1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate?
The InChIKey is CHWHVCABSZOGFC-VBTAUBHQSA-N. The full InChI is InChI=1S/C38H51N3O7/c1-2-3-4-5-6-7-13-25-46-26-15-19-31(27-35(39)42)48-38(45)34(21-14-22-36(43)47-28-29-16-9-8-10-17-29)41-37(44)33-24-23-30-18-11-12-20-32(30)40-33/h8-12,16-18,20,23-24,31,34H,2-7,13-15,19,21-22,25-28H2,1H3,(H2,39,42)(H,41,44)/t31-,34-/m0/s1.
What are the key properties of 1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate?
1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate has a molecular weight of 661.84 g/mol, XLogP of 6.58, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate is sourced from PubChem (CID 57168101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).