(2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid

C29H40N2O6S — CID 155046077

IUPAC(2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CCS(=O)(=O)N[C@H]2C[C@@H](C)N(C(=O)O)[C@H]2COC2CCC(c3ccccc3)CC2C)cc1
InChIInChI=1S/C29H40N2O6S/c1-20-17-24(23-7-5-4-6-8-23)11-14-28(20)37-19-27-26(18-21(2)31(27)29(32)33)30-38(34,35)16-15-22-9-12-25(36-3)13-10-22/h4-10,12-13,20-21,24,26-28,30H,11,14-19H2,1-3H3,(H,32,33)/t20?,21-,24?,26+,27+,28?/m1/s1
InChIKeyWFDMILPQYWUTGB-ADCZJNSLSA-N
MW544.71 g/mol
LogP4.66
Rot. Bonds10

About (2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid

(2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 155046077) has the molecular formula C29H40N2O6S and a molecular weight of 544.71 g/mol. Its IUPAC name is (2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID155046077
Molecular FormulaC29H40N2O6S
Molecular Weight544.71 g/mol
Exact Mass544.26
IUPAC Name(2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CCS(=O)(=O)N[C@H]2C[C@@H](C)N(C(=O)O)[C@H]2COC2CCC(c3ccccc3)CC2C)cc1
InChIInChI=1S/C29H40N2O6S/c1-20-17-24(23-7-5-4-6-8-23)11-14-28(20)37-19-27-26(18-21(2)31(27)29(32)33)30-38(34,35)16-15-22-9-12-25(36-3)13-10-22/h4-10,12-13,20-21,24,26-28,30H,11,14-19H2,1-3H3,(H,32,33)/t20?,21-,24?,26+,27+,28?/m1/s1
InChIKeyWFDMILPQYWUTGB-ADCZJNSLSA-N
XLogP4.66
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.71
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155046034
(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046050
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155045984
(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046051
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868
N-[2-(4-methoxyphenyl)ethylsulfonyl]propanamide
CID 146127845
N-[2-(4-methoxyphenyl)ethyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95313734
[(1S,3R)-3-(4-methoxyphenyl)cyclopentyl]methyl carbamate
CID 143710570
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
N-[(2R)-2-hydroxy-2-phenylpropyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 95368060
1-[(2R,3S)-3-amino-2-[(3-phenylcyclopentyl)oxymethyl]piperidin-1-yl]ethanone
CID 166854328
(2R)-N-hydroxy-1-[2-(4-methoxyphenyl)ethylsulfonyl]pyrrolidine-2-carboxamide
CID 71816508

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid (CID 155046077) is (2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid is COc1ccc(CCS(=O)(=O)N[C@H]2C[C@@H](C)N(C(=O)O)[C@H]2COC2CCC(c3ccccc3)CC2C)cc1.
What is the InChIKey of (2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is WFDMILPQYWUTGB-ADCZJNSLSA-N. The full InChI is InChI=1S/C29H40N2O6S/c1-20-17-24(23-7-5-4-6-8-23)11-14-28(20)37-19-27-26(18-21(2)31(27)29(32)33)30-38(34,35)16-15-22-9-12-25(36-3)13-10-22/h4-10,12-13,20-21,24,26-28,30H,11,14-19H2,1-3H3,(H,32,33)/t20?,21-,24?,26+,27+,28?/m1/s1.
What are the key properties of (2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid?
(2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 544.71 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155046077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).