[(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate

C37H66ClN5O6S — CID 11672189

IUPAC[(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C([C@H](NC(=O)[C@@H]2CC[C@H](CCCn3ccnn3)CCN2)[C@H](C)Cl)O[C@@H]1SC
InChIInChI=1S/C37H66ClN5O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(44)48-35-33(46)32(45)34(49-37(35)50-3)31(27(2)38)41-36(47)29-21-20-28(22-23-39-29)18-17-25-43-26-24-40-42-43/h24,26-29,31-35,37,39,45-46H,4-23,25H2,1-3H3,(H,41,47)/t27-,28-,29-,31+,32+,33-,34?,35+,37+/m0/s1
InChIKeyMIRUDVPZGNUTLL-NRJZOHSWSA-N
MW744.48 g/mol
LogP6.13
Rot. Bonds24

About [(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate

[(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate (PubChem CID 11672189) has the molecular formula C37H66ClN5O6S and a molecular weight of 744.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate
PubChem CID11672189
Molecular FormulaC37H66ClN5O6S
Molecular Weight744.48 g/mol
Exact Mass743.44
IUPAC Name[(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C([C@H](NC(=O)[C@@H]2CC[C@H](CCCn3ccnn3)CCN2)[C@H](C)Cl)O[C@@H]1SC
InChIInChI=1S/C37H66ClN5O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(44)48-35-33(46)32(45)34(49-37(35)50-3)31(27(2)38)41-36(47)29-21-20-28(22-23-39-29)18-17-25-43-26-24-40-42-43/h24,26-29,31-35,37,39,45-46H,4-23,25H2,1-3H3,(H,41,47)/t27-,28-,29-,31+,32+,33-,34?,35+,37+/m0/s1
InChIKeyMIRUDVPZGNUTLL-NRJZOHSWSA-N
XLogP6.13
TPSA147.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.48
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate?
The IUPAC name of [(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate (CID 11672189) is [(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate?
The canonical SMILES for [(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C([C@H](NC(=O)[C@@H]2CC[C@H](CCCn3ccnn3)CCN2)[C@H](C)Cl)O[C@@H]1SC.
What is the InChIKey of [(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate?
The InChIKey is MIRUDVPZGNUTLL-NRJZOHSWSA-N. The full InChI is InChI=1S/C37H66ClN5O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(44)48-35-33(46)32(45)34(49-37(35)50-3)31(27(2)38)41-36(47)29-21-20-28(22-23-39-29)18-17-25-43-26-24-40-42-43/h24,26-29,31-35,37,39,45-46H,4-23,25H2,1-3H3,(H,41,47)/t27-,28-,29-,31+,32+,33-,34?,35+,37+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate?
[(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate has a molecular weight of 744.48 g/mol, XLogP of 6.13, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate is sourced from PubChem (CID 11672189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).