(3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

C18H17ClN2O4 — CID 146020570

IUPAC(3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C18H17ClN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1
InChIKeyDPXFBAHRLYLKSZ-GJZGRUSLSA-N
MW360.80 g/mol
LogP1.52
Rot. Bonds4

About (3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

(3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (PubChem CID 146020570) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is (3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
PubChem CID146020570
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name(3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C18H17ClN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1
InChIKeyDPXFBAHRLYLKSZ-GJZGRUSLSA-N
XLogP1.52
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
CID 11267350
Tyrosyl alanyl-glycyl-phenylalaninamide
CID 5490373
(3S,6S)-3-Benzyl-6-(4-Hydroxy-Benzyl)-Piperazine-2,5-Dione
CID 11438306
(5S,8S,10Z,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxamide
CID 16116088
(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-iodanyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione
CID 146020567
Enkephalin, pen(2,5)-4-chloro-phe(4)-
CID 159564
(5S,8R,10E,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxamide
CID 16116220
3-Fluoro dicyclotyrosine
CID 146020566
(5S,8S,10E,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxamide
CID 16116089
13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-(4-chloro-benzyl)-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carboxylic acid
CID 44318876
(2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide
CID 56848198
H-Tyr-D-Lys(1)-Phe-Ala-(1)
CID 73351576

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (CID 146020570) is (3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione is O=C1N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@H]1Cc1ccc(O)cc1.
What is the InChIKey of (3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The InChIKey is DPXFBAHRLYLKSZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1.
What are the key properties of (3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
(3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione has a molecular weight of 360.80 g/mol, XLogP of 1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 146020570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).