methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride

C30H49Cl3N4O8S — CID 67782480

IUPACmethyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride
SMILESCOC(=O)C(SCCN)C(=O)N(CCOC(C)C)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1.Cl.Cl.O.O.O
InChIInChI=1S/C30H41ClN4O5S.2ClH.3H2O/c1-22(2)40-20-19-35(29(37)27(30(38)39-3)41-21-13-32)26-10-6-24(7-11-26)28(36)34-17-15-33(16-18-34)14-12-23-4-8-25(31)9-5-23;;;;;/h4-11,22,27H,12-21,32H2,1-3H3;2*1H;3*1H2
InChIKeyDKFWRTPBGYYUFV-UHFFFAOYSA-N
MW732.17 g/mol
LogP1.70
Rot. Bonds14

About methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride

methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride (PubChem CID 67782480) has the molecular formula C30H49Cl3N4O8S and a molecular weight of 732.17 g/mol. Its IUPAC name is methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride
PubChem CID67782480
Molecular FormulaC30H49Cl3N4O8S
Molecular Weight732.17 g/mol
Exact Mass730.23
IUPAC Namemethyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride
SMILESCOC(=O)C(SCCN)C(=O)N(CCOC(C)C)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1.Cl.Cl.O.O.O
InChIInChI=1S/C30H41ClN4O5S.2ClH.3H2O/c1-22(2)40-20-19-35(29(37)27(30(38)39-3)41-21-13-32)26-10-6-24(7-11-26)28(36)34-17-15-33(16-18-34)14-12-23-4-8-25(31)9-5-23;;;;;/h4-11,22,27H,12-21,32H2,1-3H3;2*1H;3*1H2
InChIKeyDKFWRTPBGYYUFV-UHFFFAOYSA-N
XLogP1.70
TPSA199.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.17
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride with MolForge

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Related Compounds

methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate
CID 18658390
(2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoic acid;trihydrate;hydrochloride
CID 67782775
2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid
CID 54534795
N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide
CID 19099503
2-amino-3-[1-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid;trihydrate;hydrochloride
CID 173341029
2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate
CID 18946381
(4-aminophenyl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 18946357
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 27799031
(4-chlorophenyl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 21275348
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 21275342
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone;hydrochloride
CID 21275301
N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]pentanamide
CID 67912324

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride?
The IUPAC name of methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride (CID 67782480) is methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride.
What is the SMILES notation for methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride?
The canonical SMILES for methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride is COC(=O)C(SCCN)C(=O)N(CCOC(C)C)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1.Cl.Cl.O.O.O.
What is the InChIKey of methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride?
The InChIKey is DKFWRTPBGYYUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN4O5S.2ClH.3H2O/c1-22(2)40-20-19-35(29(37)27(30(38)39-3)41-21-13-32)26-10-6-24(7-11-26)28(36)34-17-15-33(16-18-34)14-12-23-4-8-25(31)9-5-23;;;;;/h4-11,22,27H,12-21,32H2,1-3H3;2*1H;3*1H2.
What are the key properties of methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride?
methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride has a molecular weight of 732.17 g/mol, XLogP of 1.70, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride is sourced from PubChem (CID 67782480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).