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

C29H37N3O4 — CID 68696022

IUPAC1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCCC3C(=O)O)c2)[C@@H](C)CN1CC1CC1
InChIInChI=1S/C29H37N3O4/c1-19-17-32(20(2)16-30(19)18-21-11-12-21)27(23-7-4-9-25(33)15-23)22-6-3-8-24(14-22)28(34)31-13-5-10-26(31)29(35)36/h3-4,6-9,14-15,19-21,26-27,33H,5,10-13,16-18H2,1-2H3,(H,35,36)/t19-,20+,26?,27-/m1/s1
InChIKeyMETMUQHRNUBDOO-JKCZJKJKSA-N
MW491.63 g/mol
LogP3.98
Rot. Bonds7

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

1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 68696022) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID68696022
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCCC3C(=O)O)c2)[C@@H](C)CN1CC1CC1
InChIInChI=1S/C29H37N3O4/c1-19-17-32(20(2)16-30(19)18-21-11-12-21)27(23-7-4-9-25(33)15-23)22-6-3-8-24(14-22)28(34)31-13-5-10-26(31)29(35)36/h3-4,6-9,14-15,19-21,26-27,33H,5,10-13,16-18H2,1-2H3,(H,35,36)/t19-,20+,26?,27-/m1/s1
InChIKeyMETMUQHRNUBDOO-JKCZJKJKSA-N
XLogP3.98
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 68700021
2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid
CID 70904001
methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate
CID 89085499
2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid
CID 68701330
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
ethyl 7-[4-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
CID 58815894
methyl (2S)-1-[3-[[(2S,5R)-5-ethynyl-2-methyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate
CID 143312012
4-[[4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-dimethylbenzenesulfonamide
CID 57219862
ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-5-ethyl-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 143312011
3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid
CID 10237363
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 1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 68696022) is 1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid is C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCCC3C(=O)O)c2)[C@@H](C)CN1CC1CC1.
What is the InChIKey of 1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is METMUQHRNUBDOO-JKCZJKJKSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-19-17-32(20(2)16-30(19)18-21-11-12-21)27(23-7-4-9-25(33)15-23)22-6-3-8-24(14-22)28(34)31-13-5-10-26(31)29(35)36/h3-4,6-9,14-15,19-21,26-27,33H,5,10-13,16-18H2,1-2H3,(H,35,36)/t19-,20+,26?,27-/m1/s1.
What are the key properties of 1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 491.63 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68696022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).