methyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate

C30H43NO5S — CID 10256431

IUPACmethyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(C(=O)N2CCC[C@H]2C(=O)OC)s1
InChIInChI=1S/C30H43NO5S/c1-9-30(10-2,21-13-14-23(19(3)16-21)36-18-24(32)29(5,6)7)25-17-20(4)26(37-25)27(33)31-15-11-12-22(31)28(34)35-8/h13-14,16-17,22,24,32H,9-12,15,18H2,1-8H3/t22-,24?/m0/s1
InChIKeyJCYDBPQBEXLNSK-OWJIYDKWSA-N
MW529.74 g/mol
LogP6.03
Rot. Bonds9

About methyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 10256431) has the molecular formula C30H43NO5S and a molecular weight of 529.74 g/mol. Its IUPAC name is methyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID10256431
Molecular FormulaC30H43NO5S
Molecular Weight529.74 g/mol
Exact Mass529.29
IUPAC Namemethyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(C(=O)N2CCC[C@H]2C(=O)OC)s1
InChIInChI=1S/C30H43NO5S/c1-9-30(10-2,21-13-14-23(19(3)16-21)36-18-24(32)29(5,6)7)25-17-20(4)26(37-25)27(33)31-15-11-12-22(31)28(34)35-8/h13-14,16-17,22,24,32H,9-12,15,18H2,1-8H3/t22-,24?/m0/s1
InChIKeyJCYDBPQBEXLNSK-OWJIYDKWSA-N
XLogP6.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.74
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate (CID 10256431) is methyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate is CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(C(=O)N2CCC[C@H]2C(=O)OC)s1.
What is the InChIKey of methyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is JCYDBPQBEXLNSK-OWJIYDKWSA-N. The full InChI is InChI=1S/C30H43NO5S/c1-9-30(10-2,21-13-14-23(19(3)16-21)36-18-24(32)29(5,6)7)25-17-20(4)26(37-25)27(33)31-15-11-12-22(31)28(34)35-8/h13-14,16-17,22,24,32H,9-12,15,18H2,1-8H3/t22-,24?/m0/s1.
What are the key properties of methyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 529.74 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10256431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).