4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid

C33H48N4O4 — CID 70911082

IUPAC4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid
SMILESCCC(C)CN1C[C@H](C)N(C(c2cccc(O)c2)c2cccc(C(=O)N3CCN(CCCC(=O)O)CC3)c2)C[C@H]1C
InChIInChI=1S/C33H48N4O4/c1-5-24(2)21-36-22-26(4)37(23-25(36)3)32(28-10-7-12-30(38)20-28)27-9-6-11-29(19-27)33(41)35-17-15-34(16-18-35)14-8-13-31(39)40/h6-7,9-12,19-20,24-26,32,38H,5,8,13-18,21-23H2,1-4H3,(H,39,40)/t24?,25-,26+,32?/m1/s1
InChIKeyPUWVANGPDBJVPU-YZKOYDABSA-N
MW564.77 g/mol
LogP4.54
Rot. Bonds11

About 4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid

4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid (PubChem CID 70911082) has the molecular formula C33H48N4O4 and a molecular weight of 564.77 g/mol. Its IUPAC name is 4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid
PubChem CID70911082
Molecular FormulaC33H48N4O4
Molecular Weight564.77 g/mol
Exact Mass564.37
IUPAC Name4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid
SMILESCCC(C)CN1C[C@H](C)N(C(c2cccc(O)c2)c2cccc(C(=O)N3CCN(CCCC(=O)O)CC3)c2)C[C@H]1C
InChIInChI=1S/C33H48N4O4/c1-5-24(2)21-36-22-26(4)37(23-25(36)3)32(28-10-7-12-30(38)20-28)27-9-6-11-29(19-27)33(41)35-17-15-34(16-18-35)14-8-13-31(39)40/h6-7,9-12,19-20,24-26,32,38H,5,8,13-18,21-23H2,1-4H3,(H,39,40)/t24?,25-,26+,32?/m1/s1
InChIKeyPUWVANGPDBJVPU-YZKOYDABSA-N
XLogP4.54
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid with MolForge

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Related Compounds

6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid
CID 70904014
ethyl 7-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
CID 58815894
2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid
CID 70904001
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
ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate
CID 89085469
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
ethyl 4-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]butanoate
CID 70903889
4-[[4-[3-[(R)-(3-hydroxyphenyl)-[(2S,5R)-4-[(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid
CID 58815853
ethyl 3-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]propanoate
CID 58815903
5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal
CID 143311847
ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate
CID 12003958
[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone
CID 68699366

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid (CID 70911082) is 4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid is CCC(C)CN1C[C@H](C)N(C(c2cccc(O)c2)c2cccc(C(=O)N3CCN(CCCC(=O)O)CC3)c2)C[C@H]1C.
What is the InChIKey of 4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid?
The InChIKey is PUWVANGPDBJVPU-YZKOYDABSA-N. The full InChI is InChI=1S/C33H48N4O4/c1-5-24(2)21-36-22-26(4)37(23-25(36)3)32(28-10-7-12-30(38)20-28)27-9-6-11-29(19-27)33(41)35-17-15-34(16-18-35)14-8-13-31(39)40/h6-7,9-12,19-20,24-26,32,38H,5,8,13-18,21-23H2,1-4H3,(H,39,40)/t24?,25-,26+,32?/m1/s1.
What are the key properties of 4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid?
4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid has a molecular weight of 564.77 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[(2S,5R)-2,5-dimethyl-4-(2-methylbutyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 70911082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).