2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate

C32H42N2O9S — CID 157071498

IUPAC2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate
SMILESCC(=O)OCCN(C)C(=O)Oc1ccc(C[C@H](CC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)CC(C)(C)OC=O)cc1
InChIInChI=1S/C32H42N2O9S/c1-23-8-14-28(15-9-23)44(39,40)34-16-6-7-29(34)30(37)20-26(21-32(3,4)42-22-35)19-25-10-12-27(13-11-25)43-31(38)33(5)17-18-41-24(2)36/h8-15,22,26,29H,6-7,16-21H2,1-5H3/t26-,29+/m1/s1
InChIKeyBWNNCVSSAPWCSR-UHSQPCAPSA-N
MW630.76 g/mol
LogP4.30
Rot. Bonds15

About 2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate

2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate (PubChem CID 157071498) has the molecular formula C32H42N2O9S and a molecular weight of 630.76 g/mol. Its IUPAC name is 2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate.

Molecular Properties

Compound Name2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate
PubChem CID157071498
Molecular FormulaC32H42N2O9S
Molecular Weight630.76 g/mol
Exact Mass630.26
IUPAC Name2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate
SMILESCC(=O)OCCN(C)C(=O)Oc1ccc(C[C@H](CC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)CC(C)(C)OC=O)cc1
InChIInChI=1S/C32H42N2O9S/c1-23-8-14-28(15-9-23)44(39,40)34-16-6-7-29(34)30(37)20-26(21-32(3,4)42-22-35)19-25-10-12-27(13-11-25)43-31(38)33(5)17-18-41-24(2)36/h8-15,22,26,29H,6-7,16-21H2,1-5H3/t26-,29+/m1/s1
InChIKeyBWNNCVSSAPWCSR-UHSQPCAPSA-N
XLogP4.30
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.76
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propyl]phenyl] N-(2-hydroxyethyl)-N-methylcarbamate
CID 89145483
(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 31641558
[4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate
CID 22901189
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
(2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 70054498
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate
CID 10257862
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate
CID 18338274
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
[4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate
CID 90919263
tert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate
CID 143111338

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate?
The IUPAC name of 2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate (CID 157071498) is 2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate.
What is the SMILES notation for 2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate?
The canonical SMILES for 2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate is CC(=O)OCCN(C)C(=O)Oc1ccc(C[C@H](CC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)CC(C)(C)OC=O)cc1.
What is the InChIKey of 2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate?
The InChIKey is BWNNCVSSAPWCSR-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H42N2O9S/c1-23-8-14-28(15-9-23)44(39,40)34-16-6-7-29(34)30(37)20-26(21-32(3,4)42-22-35)19-25-10-12-27(13-11-25)43-31(38)33(5)17-18-41-24(2)36/h8-15,22,26,29H,6-7,16-21H2,1-5H3/t26-,29+/m1/s1.
What are the key properties of 2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate?
2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate has a molecular weight of 630.76 g/mol, XLogP of 4.30, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-4-formyloxy-4-methyl-2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]pentyl]phenoxy]carbonyl-methylamino]ethyl acetate is sourced from PubChem (CID 157071498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).