ethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate

C32H47N3O4 — CID 57155429

IUPACethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate
SMILESCCCCN1C[C@H](C)N([C@H](c2ccc(C(=O)NCCCCC(=O)OCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C32H47N3O4/c1-6-8-20-34-22-25(4)35(23-24(34)3)31(28-12-11-13-29(21-28)38-5)26-15-17-27(18-16-26)32(37)33-19-10-9-14-30(36)39-7-2/h11-13,15-18,21,24-25,31H,6-10,14,19-20,22-23H2,1-5H3,(H,33,37)/t24-,25+,31-/m1/s1
InChIKeyPAJRFVJZCLFQOY-UALAUUDGSA-N
MW537.75 g/mol
LogP5.44
Rot. Bonds14

About ethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate

ethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate (PubChem CID 57155429) has the molecular formula C32H47N3O4 and a molecular weight of 537.75 g/mol. Its IUPAC name is ethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate
PubChem CID57155429
Molecular FormulaC32H47N3O4
Molecular Weight537.75 g/mol
Exact Mass537.36
IUPAC Nameethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate
SMILESCCCCN1C[C@H](C)N([C@H](c2ccc(C(=O)NCCCCC(=O)OCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C32H47N3O4/c1-6-8-20-34-22-25(4)35(23-24(34)3)31(28-12-11-13-29(21-28)38-5)26-15-17-27(18-16-26)32(37)33-19-10-9-14-30(36)39-7-2/h11-13,15-18,21,24-25,31H,6-10,14,19-20,22-23H2,1-5H3,(H,33,37)/t24-,25+,31-/m1/s1
InChIKeyPAJRFVJZCLFQOY-UALAUUDGSA-N
XLogP5.44
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate
CID 91528912
4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-methylprop-2-enyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10813958
5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid
CID 23559059
ethyl 7-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
CID 58815894
ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
CID 89085486
3-methoxy-N-tridecylbenzamide
CID 139819898
ethyl 6-[(4-hydroxybenzoyl)amino]hexanoate
CID 23657410
ethyl 3-[[4-[5-(3-methoxyphenyl)pyrazolidin-3-yl]benzoyl]amino]propanoate
CID 74840270
ethyl 4-[[1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-yl]amino]butanoate
CID 58815876
2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 69100168
ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
CID 70904020
1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 59945672

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate?
The IUPAC name of ethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate (CID 57155429) is ethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate.
What is the SMILES notation for ethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate?
The canonical SMILES for ethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate is CCCCN1C[C@H](C)N([C@H](c2ccc(C(=O)NCCCCC(=O)OCC)cc2)c2cccc(OC)c2)C[C@H]1C.
What is the InChIKey of ethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate?
The InChIKey is PAJRFVJZCLFQOY-UALAUUDGSA-N. The full InChI is InChI=1S/C32H47N3O4/c1-6-8-20-34-22-25(4)35(23-24(34)3)31(28-12-11-13-29(21-28)38-5)26-15-17-27(18-16-26)32(37)33-19-10-9-14-30(36)39-7-2/h11-13,15-18,21,24-25,31H,6-10,14,19-20,22-23H2,1-5H3,(H,33,37)/t24-,25+,31-/m1/s1.
What are the key properties of ethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate?
ethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate has a molecular weight of 537.75 g/mol, XLogP of 5.44, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoyl]amino]pentanoate is sourced from PubChem (CID 57155429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).