(3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene

C34H49N3O4 — CID 142899863

About (3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene

(3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene (PubChem CID 142899863) has the molecular formula C34H49N3O4 and a molecular weight of 563.78 g/mol. Its IUPAC name is (3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene.

Molecular Properties

• Compound Name: (3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene
• PubChem CID: 142899863
• Molecular Formula: C34H49N3O4
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.37
• IUPAC Name: (3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene
• SMILES: C=C/C=C/Oc1ccc(CN2C(=O)[C@H](Cc3ccc(OCCC)cc3)NC(=O)[C@@H]2CCCCN)cc1.C=CC.CC
• InChI: InChI=1S/C29H37N3O4.C3H6.C2H6/c1-3-5-19-36-25-15-11-23(12-16-25)21-32-27(8-6-7-17-30)28(33)31-26(29(32)34)20-22-9-13-24(14-10-22)35-18-4-2;1-3-2;1-2/h3,5,9-16,19,26-27H,1,4,6-8,17-18,20-21,30H2,2H3,(H,31,33);3H,1H2,2H3;1-2H3/b19-5+;;/t26-,27-;;/m0../s1
• InChIKey: ZZHMYQKJHMAABQ-LWGIXHCRSA-N
• XLogP: 6.34
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene?

The IUPAC name of (3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene (CID 142899863) is (3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene.

What is the SMILES notation for (3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene?

The canonical SMILES for (3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene is C=C/C=C/Oc1ccc(CN2C(=O)[C@H](Cc3ccc(OCCC)cc3)NC(=O)[C@@H]2CCCCN)cc1.C=CC.CC.

What is the InChIKey of (3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene?

The InChIKey is ZZHMYQKJHMAABQ-LWGIXHCRSA-N. The full InChI is InChI=1S/C29H37N3O4.C3H6.C2H6/c1-3-5-19-36-25-15-11-23(12-16-25)21-32-27(8-6-7-17-30)28(33)31-26(29(32)34)20-22-9-13-24(14-10-22)35-18-4-2;1-3-2;1-2/h3,5,9-16,19,26-27H,1,4,6-8,17-18,20-21,30H2,2H3,(H,31,33);3H,1H2,2H3;1-2H3/b19-5+;;/t26-,27-;;/m0../s1.

What are the key properties of (3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene?

(3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene has a molecular weight of 563.78 g/mol, XLogP of 6.34, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene is sourced from PubChem (CID 142899863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).