ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

C29H32N2O5S — CID 18714210

IUPACethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C(c2ccccc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32N2O5S/c1-3-36-29(33)26(20-22-10-6-4-7-11-22)30-28(32)27-25(23-12-8-5-9-13-23)18-19-31(27)37(34,35)24-16-14-21(2)15-17-24/h4-17,25-27H,3,18-20H2,1-2H3,(H,30,32)/t25?,26-,27-/m0/s1
InChIKeyQAXOYZOXPSQGCQ-DCYPJBMNSA-N
MW520.65 g/mol
LogP3.83
Rot. Bonds9

About ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 18714210) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID18714210
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Nameethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C(c2ccccc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32N2O5S/c1-3-36-29(33)26(20-22-10-6-4-7-11-22)30-28(32)27-25(23-12-8-5-9-13-23)18-19-31(27)37(34,35)24-16-14-21(2)15-17-24/h4-17,25-27H,3,18-20H2,1-2H3,(H,30,32)/t25?,26-,27-/m0/s1
InChIKeyQAXOYZOXPSQGCQ-DCYPJBMNSA-N
XLogP3.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (CID 18714210) is ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C(c2ccccc2)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is QAXOYZOXPSQGCQ-DCYPJBMNSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-3-36-29(33)26(20-22-10-6-4-7-11-22)30-28(32)27-25(23-12-8-5-9-13-23)18-19-31(27)37(34,35)24-16-14-21(2)15-17-24/h4-17,25-27H,3,18-20H2,1-2H3,(H,30,32)/t25?,26-,27-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 520.65 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18714210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).