1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

C27H32N2O4S — CID 70049088

IUPAC1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc(S(=O)CC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C27H32N2O4S/c1-20-11-14-22(15-12-20)34(33)19-25(30)23-9-5-18-29(23)27(32)24-10-6-17-28(24)26(31)16-13-21-7-3-2-4-8-21/h2-4,7-8,11-12,14-15,23-24H,5-6,9-10,13,16-19H2,1H3/t23-,24+,34?/m0/s1
InChIKeyJCYBPEPBDPCKBN-MVXGWCMTSA-N
MW480.63 g/mol
LogP3.29
Rot. Bonds8

About 1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 70049088) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID70049088
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc(S(=O)CC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C27H32N2O4S/c1-20-11-14-22(15-12-20)34(33)19-25(30)23-9-5-18-29(23)27(32)24-10-6-17-28(24)26(31)16-13-21-7-3-2-4-8-21/h2-4,7-8,11-12,14-15,23-24H,5-6,9-10,13,16-19H2,1H3/t23-,24+,34?/m0/s1
InChIKeyJCYBPEPBDPCKBN-MVXGWCMTSA-N
XLogP3.29
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 56979710
1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048516
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 67771360
methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
2-[(S)-(4-methylphenyl)sulfinyl]-1-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]ethanone
CID 51032134
ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 11704913
1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048630
methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate
CID 11120688
1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
CID 136525446

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 70049088) is 1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is Cc1ccc(S(=O)CC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CCc2ccccc2)cc1.
What is the InChIKey of 1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is JCYBPEPBDPCKBN-MVXGWCMTSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-20-11-14-22(15-12-20)34(33)19-25(30)23-9-5-18-29(23)27(32)24-10-6-17-28(24)26(31)16-13-21-7-3-2-4-8-21/h2-4,7-8,11-12,14-15,23-24H,5-6,9-10,13,16-19H2,1H3/t23-,24+,34?/m0/s1.
What are the key properties of 1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 480.63 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 70049088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).