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

C34H63ClN2O6S — CID 45358041

IUPAC[(2R,3R,4S,5R)-6-[2-chloro-1-[[(2S)-1-methyl-4-propylpyrrolidine-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(NC(=O)[C@@H]2CC(CCC)CN2C)C(C)Cl)O[C@@H]1SC
InChIInChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/t24?,25?,26-,28?,29+,30-,31?,32+,34+/m0/s1
InChIKeyOYSKUZDIHNKWLV-RTTUIZIZSA-N
MW663.41 g/mol
LogP6.42
Rot. Bonds22

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

[(2R,3R,4S,5R)-6-[2-chloro-1-[[(2S)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate (PubChem CID 45358041) has the molecular formula C34H63ClN2O6S and a molecular weight of 663.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-[2-chloro-1-[[(2S)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-6-[2-chloro-1-[[(2S)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate
PubChem CID45358041
Molecular FormulaC34H63ClN2O6S
Molecular Weight663.41 g/mol
Exact Mass662.41
IUPAC Name[(2R,3R,4S,5R)-6-[2-chloro-1-[[(2S)-1-methyl-4-propylpyrrolidine-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(NC(=O)[C@@H]2CC(CCC)CN2C)C(C)Cl)O[C@@H]1SC
InChIInChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/t24?,25?,26-,28?,29+,30-,31?,32+,34+/m0/s1
InChIKeyOYSKUZDIHNKWLV-RTTUIZIZSA-N
XLogP6.42
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.41
LogP ≤ 56.42
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)-6-[2-chloro-1-[[(2S)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate with MolForge

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Related Compounds

[(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
[2-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hexadecanoate
CID 155886744
(2R,4S)-N-[(1S,2S)-2-chloro-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 73265278
(2R,4S)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 59755169
(2R,4S)-N-[(1S,2S)-2-chloro-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 6604361
(4R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 59060005
(2S)-N-[2-chloro-1-[(3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 3000512
[(2S,3S,4R,5S,6S)-6-[(1R)-2-chloro-1-[[(2R,4S)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate
CID 51064166
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 159613147
[4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride
CID 155899253
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-hydroxypropyl)-1-methylpyrrolidine-2-carboxamide
CID 170455057
(2S,4R)-N-[2-hydroxy-1-[(4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
CID 129163786

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-[2-chloro-1-[[(2S)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate?
The IUPAC name of [(2R,3R,4S,5R)-6-[2-chloro-1-[[(2S)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate (CID 45358041) is [(2R,3R,4S,5R)-6-[2-chloro-1-[[(2S)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-6-[2-chloro-1-[[(2S)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate?
The canonical SMILES for [(2R,3R,4S,5R)-6-[2-chloro-1-[[(2S)-1-methyl-4-propylpyrrolidine-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(NC(=O)[C@@H]2CC(CCC)CN2C)C(C)Cl)O[C@@H]1SC.
What is the InChIKey of [(2R,3R,4S,5R)-6-[2-chloro-1-[[(2S)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate?
The InChIKey is OYSKUZDIHNKWLV-RTTUIZIZSA-N. The full InChI is InChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/t24?,25?,26-,28?,29+,30-,31?,32+,34+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-6-[2-chloro-1-[[(2S)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate?
[(2R,3R,4S,5R)-6-[2-chloro-1-[[(2S)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate has a molecular weight of 663.41 g/mol, XLogP of 6.42, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-6-[2-chloro-1-[[(2S)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate is sourced from PubChem (CID 45358041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).