(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

C29H46Cl2N4O8S — CID 67782775

IUPAC(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
SMILESCC(C)OCCN(C(=O)[C@@H](SCCN)C(=O)O)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1.Cl.O.O.O
InChIInChI=1S/C29H39ClN4O5S.ClH.3H2O/c1-21(2)39-19-18-34(28(36)26(29(37)38)40-20-12-31)25-9-5-23(6-10-25)27(35)33-16-14-32(15-17-33)13-11-22-3-7-24(30)8-4-22;;;;/h3-10,21,26H,11-20,31H2,1-2H3,(H,37,38);1H;3*1H2/t26-;;;;/m1..../s1
InChIKeyBYLMZNRLACQXSR-SSMZTGFVSA-N
MW681.68 g/mol
LogP1.19
Rot. Bonds14

About (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

(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 (PubChem CID 67782775) has the molecular formula C29H46Cl2N4O8S and a molecular weight of 681.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67782775
Molecular FormulaC29H46Cl2N4O8S
Molecular Weight681.68 g/mol
Exact Mass680.24
IUPAC Name(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
SMILESCC(C)OCCN(C(=O)[C@@H](SCCN)C(=O)O)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1.Cl.O.O.O
InChIInChI=1S/C29H39ClN4O5S.ClH.3H2O/c1-21(2)39-19-18-34(28(36)26(29(37)38)40-20-12-31)25-9-5-23(6-10-25)27(35)33-16-14-32(15-17-33)13-11-22-3-7-24(30)8-4-22;;;;/h3-10,21,26H,11-20,31H2,1-2H3,(H,37,38);1H;3*1H2/t26-;;;;/m1..../s1
InChIKeyBYLMZNRLACQXSR-SSMZTGFVSA-N
XLogP1.19
TPSA210.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.68
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
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-chlorophenyl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 21275348
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone;hydrochloride
CID 21275301
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 27799031
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 21275342
N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]pentanamide
CID 67912324

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)OCCN(C(=O)[C@@H](SCCN)C(=O)O)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1.Cl.O.O.O.
What is the InChIKey of (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?
The InChIKey is BYLMZNRLACQXSR-SSMZTGFVSA-N. The full InChI is InChI=1S/C29H39ClN4O5S.ClH.3H2O/c1-21(2)39-19-18-34(28(36)26(29(37)38)40-20-12-31)25-9-5-23(6-10-25)27(35)33-16-14-32(15-17-33)13-11-22-3-7-24(30)8-4-22;;;;/h3-10,21,26H,11-20,31H2,1-2H3,(H,37,38);1H;3*1H2/t26-;;;;/m1..../s1.
What are the key properties of (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?
(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 has a molecular weight of 681.68 g/mol, XLogP of 1.19, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67782775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).