(2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide

C26H33N3O5S — CID 50985881

IUPAC(2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2ccccc2)cc1C
InChIInChI=1S/C26H33N3O5S/c1-18-17-21(13-14-24(18)34-3)35(32,33)29-16-8-12-23(29)26(31)28-15-7-11-22(28)25(30)27-19(2)20-9-5-4-6-10-20/h4-6,9-10,13-14,17,19,22-23H,7-8,11-12,15-16H2,1-3H3,(H,27,30)/t19-,22-,23-/m0/s1
InChIKeyLWKPWORZYOEHHA-VJBMBRPKSA-N
MW499.63 g/mol
LogP3.03
Rot. Bonds7

About (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide (PubChem CID 50985881) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
PubChem CID50985881
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name(2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2ccccc2)cc1C
InChIInChI=1S/C26H33N3O5S/c1-18-17-21(13-14-24(18)34-3)35(32,33)29-16-8-12-23(29)26(31)28-15-7-11-22(28)25(30)27-19(2)20-9-5-4-6-10-20/h4-6,9-10,13-14,17,19,22-23H,7-8,11-12,15-16H2,1-3H3,(H,27,30)/t19-,22-,23-/m0/s1
InChIKeyLWKPWORZYOEHHA-VJBMBRPKSA-N
XLogP3.03
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide (CID 50985881) is (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2ccccc2)cc1C.
What is the InChIKey of (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
The InChIKey is LWKPWORZYOEHHA-VJBMBRPKSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-18-17-21(13-14-24(18)34-3)35(32,33)29-16-8-12-23(29)26(31)28-15-7-11-22(28)25(30)27-19(2)20-9-5-4-6-10-20/h4-6,9-10,13-14,17,19,22-23H,7-8,11-12,15-16H2,1-3H3,(H,27,30)/t19-,22-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50985881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).