5-[(2R,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide

C34H46N4O6 — CID 158540154

About 5-[(2R,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide

5-[(2R,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide (PubChem CID 158540154) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is 5-[(2R,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 5-[(2R,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
• PubChem CID: 158540154
• Molecular Formula: C34H46N4O6
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.34
• IUPAC Name: 5-[(2R,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
• SMILES: CCCN(CCC)C(=O)C1=CC(C(N)=O)=CC(C[C@@H](O)[C@@H](N)Cc2ccc(OC)cc2)(C(=O)NCc2cccc(OC)c2)C1
• InChI: InChI=1S/C34H46N4O6/c1-5-14-38(15-6-2)32(41)26-18-25(31(36)40)19-34(20-26,33(42)37-22-24-8-7-9-28(16-24)44-4)21-30(39)29(35)17-23-10-12-27(43-3)13-11-23/h7-13,16,18-19,29-30,39H,5-6,14-15,17,20-22,35H2,1-4H3,(H2,36,40)(H,37,42)/t29-,30+,34?/m0/s1
• InChIKey: HOKNEAPXXQAPDH-NKLTVWTFSA-N
• XLogP: 3.02
• TPSA: 157.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(2R,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide (CID 158540154) is 5-[(2R,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide.

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

The canonical SMILES for 5-[(2R,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)C1=CC(C(N)=O)=CC(C[C@@H](O)[C@@H](N)Cc2ccc(OC)cc2)(C(=O)NCc2cccc(OC)c2)C1.

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

The InChIKey is HOKNEAPXXQAPDH-NKLTVWTFSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-5-14-38(15-6-2)32(41)26-18-25(31(36)40)19-34(20-26,33(42)37-22-24-8-7-9-28(16-24)44-4)21-30(39)29(35)17-23-10-12-27(43-3)13-11-23/h7-13,16,18-19,29-30,39H,5-6,14-15,17,20-22,35H2,1-4H3,(H2,36,40)(H,37,42)/t29-,30+,34?/m0/s1.

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

5-[(2R,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide has a molecular weight of 606.76 g/mol, XLogP of 3.02, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide is sourced from PubChem (CID 158540154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).