benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C26H30N2O6S — CID 56979710

IUPACbenzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(S(=O)CC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H30N2O6S/c1-33-20-11-13-21(14-12-20)35(32)18-24(29)22-9-5-15-27(22)25(30)23-10-6-16-28(23)26(31)34-17-19-7-3-2-4-8-19/h2-4,7-8,11-14,22-23H,5-6,9-10,15-18H2,1H3/t22-,23-,35?/m0/s1
InChIKeyCROLBBTZXNRNMO-WNKICUABSA-N
MW498.60 g/mol
LogP3.16
Rot. Bonds8

About benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 56979710) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID56979710
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Namebenzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(S(=O)CC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H30N2O6S/c1-33-20-11-13-21(14-12-20)35(32)18-24(29)22-9-5-15-27(22)25(30)23-10-6-16-28(23)26(31)34-17-19-7-3-2-4-8-19/h2-4,7-8,11-14,22-23H,5-6,9-10,15-18H2,1H3/t22-,23-,35?/m0/s1
InChIKeyCROLBBTZXNRNMO-WNKICUABSA-N
XLogP3.16
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-2-[(2S)-2-[1-hydroxy-2-[(R)-(4-methoxyphenyl)sulfinyl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 57257843
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70050759
1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70049088
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
CID 22853357
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
1-[1-[1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone
CID 19437053
benzyl 2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3556516
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 56979710) is benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is COc1ccc(S(=O)CC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is CROLBBTZXNRNMO-WNKICUABSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-33-20-11-13-21(14-12-20)35(32)18-24(29)22-9-5-15-27(22)25(30)23-10-6-16-28(23)26(31)34-17-19-7-3-2-4-8-19/h2-4,7-8,11-14,22-23H,5-6,9-10,15-18H2,1H3/t22-,23-,35?/m0/s1.
What are the key properties of benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 56979710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).