5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide

C31H48N4O5 — CID 151684242

About 5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide

5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide (PubChem CID 151684242) has the molecular formula C31H48N4O5 and a molecular weight of 556.75 g/mol. Its IUPAC name is 5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
• PubChem CID: 151684242
• Molecular Formula: C31H48N4O5
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.36
• IUPAC Name: 5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
• SMILES: CCCN(CCC)C(=O)C1=CC(C(N)=O)=CC(C(N)=O)([C@H](Cc2ccc(OC)cc2)[C@@H](O)CNCCC(C)C)C1
• InChI: InChI=1S/C31H48N4O5/c1-6-14-35(15-7-2)29(38)24-17-23(28(32)37)18-31(19-24,30(33)39)26(27(36)20-34-13-12-21(3)4)16-22-8-10-25(40-5)11-9-22/h8-11,17-18,21,26-27,34,36H,6-7,12-16,19-20H2,1-5H3,(H2,32,37)(H2,33,39)/t26-,27+,31?/m1/s1
• InChIKey: RBEQNIZPAQHRAP-SCSQSSOESA-N
• XLogP: 2.71
• TPSA: 147.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide?

The IUPAC name of 5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide (CID 151684242) is 5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide.

What is the SMILES notation for 5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide?

The canonical SMILES for 5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)C1=CC(C(N)=O)=CC(C(N)=O)([C@H](Cc2ccc(OC)cc2)[C@@H](O)CNCCC(C)C)C1.

What is the InChIKey of 5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide?

The InChIKey is RBEQNIZPAQHRAP-SCSQSSOESA-N. The full InChI is InChI=1S/C31H48N4O5/c1-6-14-35(15-7-2)29(38)24-17-23(28(32)37)18-31(19-24,30(33)39)26(27(36)20-34-13-12-21(3)4)16-22-8-10-25(40-5)11-9-22/h8-11,17-18,21,26-27,34,36H,6-7,12-16,19-20H2,1-5H3,(H2,32,37)(H2,33,39)/t26-,27+,31?/m1/s1.

What are the key properties of 5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide?

5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide has a molecular weight of 556.75 g/mol, XLogP of 2.71, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide is sourced from PubChem (CID 151684242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).