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

C34H63ClN2O6S — CID 155886744

IUPAC[2-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1C(O)C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C1O
InChIInChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-29(39)31(43-34(44-5)30(32)40)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)
InChIKeyZGCNMHQDCCSXMS-UHFFFAOYSA-N
MW663.41 g/mol
LogP6.42
Rot. Bonds22

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

[2-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hexadecanoate (PubChem CID 155886744) has the molecular formula C34H63ClN2O6S and a molecular weight of 663.41 g/mol. Its IUPAC name is [2-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hexadecanoate.

Molecular Properties

Compound Name[2-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hexadecanoate
PubChem CID155886744
Molecular FormulaC34H63ClN2O6S
Molecular Weight663.41 g/mol
Exact Mass662.41
IUPAC Name[2-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1C(O)C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C1O
InChIInChI=1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-29(39)31(43-34(44-5)30(32)40)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)
InChIKeyZGCNMHQDCCSXMS-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hexadecanoate?
The IUPAC name of [2-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hexadecanoate (CID 155886744) is [2-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hexadecanoate.
What is the SMILES notation for [2-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hexadecanoate?
The canonical SMILES for [2-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1C(O)C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C1O.
What is the InChIKey of [2-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hexadecanoate?
The InChIKey is ZGCNMHQDCCSXMS-UHFFFAOYSA-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)42-32-29(39)31(43-34(44-5)30(32)40)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).
What are the key properties of [2-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hexadecanoate?
[2-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-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 [2-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] hexadecanoate is sourced from PubChem (CID 155886744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).