2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate

C20H32N2O6S3 — CID 101343062

IUPAC2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCOS(C)(=O)=O)cc1N
InChIInChI=1S/C20H32N2O6S3/c1-5-29-20(30-6-2)16-8-7-9-22(16)19(23)14-12-17(26-3)18(13-15(14)21)27-10-11-28-31(4,24)25/h12-13,16,20H,5-11,21H2,1-4H3/t16-/m0/s1
InChIKeyQMCLWYHLALJLFY-INIZCTEOSA-N
MW492.69 g/mol
LogP3.07
Rot. Bonds12

About 2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate

2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate (PubChem CID 101343062) has the molecular formula C20H32N2O6S3 and a molecular weight of 492.69 g/mol. Its IUPAC name is 2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate
PubChem CID101343062
Molecular FormulaC20H32N2O6S3
Molecular Weight492.69 g/mol
Exact Mass492.14
IUPAC Name2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCOS(C)(=O)=O)cc1N
InChIInChI=1S/C20H32N2O6S3/c1-5-29-20(30-6-2)16-8-7-9-22(16)19(23)14-12-17(26-3)18(13-15(14)21)27-10-11-28-31(4,24)25/h12-13,16,20H,5-11,21H2,1-4H3/t16-/m0/s1
InChIKeyQMCLWYHLALJLFY-INIZCTEOSA-N
XLogP3.07
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate
CID 101111489
[2-amino-5-methoxy-4-(3-phenylmethoxypropoxy)phenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 10815788
(6aS)-3-[3-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 12016549
(E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 88548423
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 58584404
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone
CID 88556317
(E)-3-[4-[2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-(hydroxymethyl)phenoxy]ethoxy]-3-methoxyphenyl]-1-[4-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]piperazin-1-yl]prop-2-en-1-one
CID 88548422
(2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 102188187
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 67282754
2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline
CID 88920916

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate?
The IUPAC name of 2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate (CID 101343062) is 2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate is CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCOS(C)(=O)=O)cc1N.
What is the InChIKey of 2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate?
The InChIKey is QMCLWYHLALJLFY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H32N2O6S3/c1-5-29-20(30-6-2)16-8-7-9-22(16)19(23)14-12-17(26-3)18(13-15(14)21)27-10-11-28-31(4,24)25/h12-13,16,20H,5-11,21H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate?
2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate has a molecular weight of 492.69 g/mol, XLogP of 3.07, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate is sourced from PubChem (CID 101343062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).