(3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione

C35H37N3O4 — CID 10370655

IUPAC(3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione
SMILESNCCCC[C@H]1C(=O)N[C@@H](Cc2ccc(Oc3cccc(CO)c3)cc2)C(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H37N3O4/c36-20-5-4-11-33-34(40)37-32(22-25-14-18-30(19-15-25)42-31-10-6-7-27(21-31)24-39)35(41)38(33)23-26-12-16-29(17-13-26)28-8-2-1-3-9-28/h1-3,6-10,12-19,21,32-33,39H,4-5,11,20,22-24,36H2,(H,37,40)/t32-,33-/m0/s1
InChIKeyCDVJSFFRVDMYSE-LQJZCPKCSA-N
MW563.70 g/mol
LogP5.21
Rot. Bonds12

About (3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione

(3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione (PubChem CID 10370655) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is (3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione
PubChem CID10370655
Molecular FormulaC35H37N3O4
Molecular Weight563.70 g/mol
Exact Mass563.28
IUPAC Name(3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione
SMILESNCCCC[C@H]1C(=O)N[C@@H](Cc2ccc(Oc3cccc(CO)c3)cc2)C(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H37N3O4/c36-20-5-4-11-33-34(40)37-32(22-25-14-18-30(19-15-25)42-31-10-6-7-27(21-31)24-39)35(41)38(33)23-26-12-16-29(17-13-26)28-8-2-1-3-9-28/h1-3,6-10,12-19,21,32-33,39H,4-5,11,20,22-24,36H2,(H,37,40)/t32-,33-/m0/s1
InChIKeyCDVJSFFRVDMYSE-LQJZCPKCSA-N
XLogP5.21
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione (CID 10370655) is (3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione is NCCCC[C@H]1C(=O)N[C@@H](Cc2ccc(Oc3cccc(CO)c3)cc2)C(=O)N1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione?
The InChIKey is CDVJSFFRVDMYSE-LQJZCPKCSA-N. The full InChI is InChI=1S/C35H37N3O4/c36-20-5-4-11-33-34(40)37-32(22-25-14-18-30(19-15-25)42-31-10-6-7-27(21-31)24-39)35(41)38(33)23-26-12-16-29(17-13-26)28-8-2-1-3-9-28/h1-3,6-10,12-19,21,32-33,39H,4-5,11,20,22-24,36H2,(H,37,40)/t32-,33-/m0/s1.
What are the key properties of (3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione?
(3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione has a molecular weight of 563.70 g/mol, XLogP of 5.21, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 10370655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).