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

C23H36N2O5S2 — CID 101111489

IUPACmethyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCCC(=O)OC)cc1N
InChIInChI=1S/C23H36N2O5S2/c1-5-31-23(32-6-2)18-10-9-12-25(18)22(27)16-14-19(28-3)20(15-17(16)24)30-13-8-7-11-21(26)29-4/h14-15,18,23H,5-13,24H2,1-4H3/t18-/m0/s1
InChIKeyKXWPWVGJWABPCT-SFHVURJKSA-N
MW484.68 g/mol
LogP4.44
Rot. Bonds13

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

methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate (PubChem CID 101111489) has the molecular formula C23H36N2O5S2 and a molecular weight of 484.68 g/mol. Its IUPAC name is methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate
PubChem CID101111489
Molecular FormulaC23H36N2O5S2
Molecular Weight484.68 g/mol
Exact Mass484.21
IUPAC Namemethyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate
SMILESCCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCCC(=O)OC)cc1N
InChIInChI=1S/C23H36N2O5S2/c1-5-31-23(32-6-2)18-10-9-12-25(18)22(27)16-14-19(28-3)20(15-17(16)24)30-13-8-7-11-21(26)29-4/h14-15,18,23H,5-13,24H2,1-4H3/t18-/m0/s1
InChIKeyKXWPWVGJWABPCT-SFHVURJKSA-N
XLogP4.44
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]ethyl methanesulfonate
CID 101343062
[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
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
(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
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
2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline
CID 88920916
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-5-methoxy-2-nitrosophenyl)methanone
CID 88556317
methyl 4-[5-amino-4-[(2R)-2-(hydroxymethyl)-3-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]butanoate
CID 149079550
[4-(7-bromoheptoxy)-5-methoxy-2-nitrophenyl]-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 77259395
(2-azido-5-methoxy-4-phenylmethoxyphenyl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 102188187
(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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate?
The IUPAC name of methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate (CID 101111489) is methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate.
What is the SMILES notation for methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate?
The canonical SMILES for methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate is CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCCC(=O)OC)cc1N.
What is the InChIKey of methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate?
The InChIKey is KXWPWVGJWABPCT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H36N2O5S2/c1-5-31-23(32-6-2)18-10-9-12-25(18)22(27)16-14-19(28-3)20(15-17(16)24)30-13-8-7-11-21(26)29-4/h14-15,18,23H,5-13,24H2,1-4H3/t18-/m0/s1.
What are the key properties of methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate?
methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate has a molecular weight of 484.68 g/mol, XLogP of 4.44, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentanoate is sourced from PubChem (CID 101111489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).