2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid

C30H40N4O4 — CID 70904001

IUPAC2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(C(c2cccc(O)c2)c2cccc(C(=O)N3CCN(CC(=O)O)CC3)c2)[C@@H](C)CN1CC1CC1
InChIInChI=1S/C30H40N4O4/c1-21-18-34(22(2)17-33(21)19-23-9-10-23)29(25-6-4-8-27(35)16-25)24-5-3-7-26(15-24)30(38)32-13-11-31(12-14-32)20-28(36)37/h3-8,15-16,21-23,29,35H,9-14,17-20H2,1-2H3,(H,36,37)/t21-,22+,29?/m1/s1
InChIKeyXQSHRGSVSIBIGJ-QQRJRCLASA-N
MW520.67 g/mol
LogP3.13
Rot. Bonds8

About 2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid

2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid (PubChem CID 70904001) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid
PubChem CID70904001
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid
SMILESC[C@@H]1CN(C(c2cccc(O)c2)c2cccc(C(=O)N3CCN(CC(=O)O)CC3)c2)[C@@H](C)CN1CC1CC1
InChIInChI=1S/C30H40N4O4/c1-21-18-34(22(2)17-33(21)19-23-9-10-23)29(25-6-4-8-27(35)16-25)24-5-3-7-26(15-24)30(38)32-13-11-31(12-14-32)20-28(36)37/h3-8,15-16,21-23,29,35H,9-14,17-20H2,1-2H3,(H,36,37)/t21-,22+,29?/m1/s1
InChIKeyXQSHRGSVSIBIGJ-QQRJRCLASA-N
XLogP3.13
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 70904034
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
1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 68696022
2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid
CID 68701330
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 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
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
6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid
CID 70904014
ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 143312011
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
1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid
CID 70904031

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid (CID 70904001) is 2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid is C[C@@H]1CN(C(c2cccc(O)c2)c2cccc(C(=O)N3CCN(CC(=O)O)CC3)c2)[C@@H](C)CN1CC1CC1.
What is the InChIKey of 2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid?
The InChIKey is XQSHRGSVSIBIGJ-QQRJRCLASA-N. The full InChI is InChI=1S/C30H40N4O4/c1-21-18-34(22(2)17-33(21)19-23-9-10-23)29(25-6-4-8-27(35)16-25)24-5-3-7-26(15-24)30(38)32-13-11-31(12-14-32)20-28(36)37/h3-8,15-16,21-23,29,35H,9-14,17-20H2,1-2H3,(H,36,37)/t21-,22+,29?/m1/s1.
What are the key properties of 2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid?
2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid has a molecular weight of 520.67 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 70904001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).