[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate

C32H59ClN2O6S — CID 169490896

IUPAC[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC
InChIInChI=1S/C32H59ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-19-25(36)40-30-28(38)27(37)29(41-32(30)42-5)26(22(3)33)34-31(39)24-20-23(18-7-2)21-35(24)4/h22-24,26-30,32,37-38H,6-21H2,1-5H3,(H,34,39)/t22-,23+,24-,26+,27+,28-,29+,30+,32+/m0/s1
InChIKeyRGULCXDJBDOAKJ-JOHJURLNSA-N
MW635.35 g/mol
LogP5.64
Rot. Bonds20

About [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate

[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate (PubChem CID 169490896) has the molecular formula C32H59ClN2O6S and a molecular weight of 635.35 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate
PubChem CID169490896
Molecular FormulaC32H59ClN2O6S
Molecular Weight635.35 g/mol
Exact Mass634.38
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC
InChIInChI=1S/C32H59ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-19-25(36)40-30-28(38)27(37)29(41-32(30)42-5)26(22(3)33)34-31(39)24-20-23(18-7-2)21-35(24)4/h22-24,26-30,32,37-38H,6-21H2,1-5H3,(H,34,39)/t22-,23+,24-,26+,27+,28-,29+,30+,32+/m0/s1
InChIKeyRGULCXDJBDOAKJ-JOHJURLNSA-N
XLogP5.64
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.35
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate (CID 169490896) is [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate?
The InChIKey is RGULCXDJBDOAKJ-JOHJURLNSA-N. The full InChI is InChI=1S/C32H59ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-19-25(36)40-30-28(38)27(37)29(41-32(30)42-5)26(22(3)33)34-31(39)24-20-23(18-7-2)21-35(24)4/h22-24,26-30,32,37-38H,6-21H2,1-5H3,(H,34,39)/t22-,23+,24-,26+,27+,28-,29+,30+,32+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate?
[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate has a molecular weight of 635.35 g/mol, XLogP of 5.64, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] tetradecanoate is sourced from PubChem (CID 169490896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).