(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid

C21H25N3O8S — CID 68993558

IUPAC(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](CNC(=O)Oc3ccccc3)N(C(=O)O)C2)c1
InChIInChI=1S/C21H25N3O8S/c1-30-17-8-9-18(31-2)19(11-17)33(28,29)23-14-10-15(24(13-14)21(26)27)12-22-20(25)32-16-6-4-3-5-7-16/h3-9,11,14-15,23H,10,12-13H2,1-2H3,(H,22,25)(H,26,27)/t14-,15-/m1/s1
InChIKeyNYODDVZIQGAWFQ-HUUCEWRRSA-N
MW479.51 g/mol
LogP1.89
Rot. Bonds8

About (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid

(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 68993558) has the molecular formula C21H25N3O8S and a molecular weight of 479.51 g/mol. Its IUPAC name is (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid
PubChem CID68993558
Molecular FormulaC21H25N3O8S
Molecular Weight479.51 g/mol
Exact Mass479.14
IUPAC Name(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](CNC(=O)Oc3ccccc3)N(C(=O)O)C2)c1
InChIInChI=1S/C21H25N3O8S/c1-30-17-8-9-18(31-2)19(11-17)33(28,29)23-14-10-15(24(13-14)21(26)27)12-22-20(25)32-16-6-4-3-5-7-16/h3-9,11,14-15,23H,10,12-13H2,1-2H3,(H,22,25)(H,26,27)/t14-,15-/m1/s1
InChIKeyNYODDVZIQGAWFQ-HUUCEWRRSA-N
XLogP1.89
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid
CID 68993872
[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea
CID 74406521
1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea
CID 76641173
ethyl 4-[(2,5-dimethoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 32944673
2,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686260
(2R,4R)-2-(aminomethyl)-1-tert-butyl-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-1-ium-1-carboxylic acid
CID 68850296
2,5-dimethoxy-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 60540087
2,5-dimethoxy-N-(4-methylcyclohexyl)benzenesulfonamide
CID 17377849
N-(1-cyclopropylpiperidin-4-yl)-2,5-dimethoxybenzenesulfonamide
CID 18141546
methyl N-[(2,5-dimethoxyphenyl)sulfonylamino]carbamate
CID 8501055
(2S)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 9115180
2,5-dimethoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120586052

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid (CID 68993558) is (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid is COc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](CNC(=O)Oc3ccccc3)N(C(=O)O)C2)c1.
What is the InChIKey of (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is NYODDVZIQGAWFQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H25N3O8S/c1-30-17-8-9-18(31-2)19(11-17)33(28,29)23-14-10-15(24(13-14)21(26)27)12-22-20(25)32-16-6-4-3-5-7-16/h3-9,11,14-15,23H,10,12-13H2,1-2H3,(H,22,25)(H,26,27)/t14-,15-/m1/s1.
What are the key properties of (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid?
(2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 479.51 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(2,5-dimethoxyphenyl)sulfonylamino]-2-[(phenoxycarbonylamino)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68993558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).