(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid

C25H34N2O6S — CID 155046025

IUPAC(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN([C@H]2C[C@@H](C)N(C(=O)O)[C@H]2COc2ccc(C(C)C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H34N2O6S/c1-17(2)20-8-12-22(13-9-20)33-16-24-23(14-18(3)27(24)25(28)29)26(34(5,30)31)15-19-6-10-21(32-4)11-7-19/h6-13,17-18,23-24H,14-16H2,1-5H3,(H,28,29)/t18-,23+,24+/m1/s1
InChIKeyMAOZMGJMTPUXIU-DKLXNKCPSA-N
MW490.62 g/mol
LogP4.17
Rot. Bonds9

About (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid

(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 155046025) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid
PubChem CID155046025
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Name(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN([C@H]2C[C@@H](C)N(C(=O)O)[C@H]2COc2ccc(C(C)C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H34N2O6S/c1-17(2)20-8-12-22(13-9-20)33-16-24-23(14-18(3)27(24)25(28)29)26(34(5,30)31)15-19-6-10-21(32-4)11-7-19/h6-13,17-18,23-24H,14-16H2,1-5H3,(H,28,29)/t18-,23+,24+/m1/s1
InChIKeyMAOZMGJMTPUXIU-DKLXNKCPSA-N
XLogP4.17
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046051
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155045984
methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
CID 162782381
propan-2-yl 4-[(4-methoxyphenyl)methyl-methylsulfonylamino]-2-methylpyrrolidine-1-carboxylate
CID 168870611
2-chloroethyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate
CID 174009677
methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 158815555
2-chloroethyl (2R,3S,5S)-5-(acetyloxymethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]pyrrolidine-1-carboxylate
CID 163370223
(3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
CID 67328116
1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62620617
2-(4-methoxyphenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24686573
CID 170520168
CID 170520168
(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155046034

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid (CID 155046025) is (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid is COc1ccc(CN([C@H]2C[C@@H](C)N(C(=O)O)[C@H]2COc2ccc(C(C)C)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is MAOZMGJMTPUXIU-DKLXNKCPSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-17(2)20-8-12-22(13-9-20)33-16-24-23(14-18(3)27(24)25(28)29)26(34(5,30)31)15-19-6-10-21(32-4)11-7-19/h6-13,17-18,23-24H,14-16H2,1-5H3,(H,28,29)/t18-,23+,24+/m1/s1.
What are the key properties of (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid?
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 490.62 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155046025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).