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

C34H46N4O5 — CID 159644858

About 5-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)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-(3-methylphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide (PubChem CID 159644858) has the molecular formula C34H46N4O5 and a molecular weight of 590.77 g/mol. Its IUPAC name is 5-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)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-(3-methylphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
• PubChem CID: 159644858
• Molecular Formula: C34H46N4O5
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.35
• IUPAC Name: 5-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)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)Cc2cccc(C)c2)(C(=O)NCc2cccc(OC)c2)C1
• InChI: InChI=1S/C34H46N4O5/c1-5-13-38(14-6-2)32(41)27-18-26(31(36)40)19-34(20-27,33(42)37-22-25-11-8-12-28(16-25)43-4)21-30(39)29(35)17-24-10-7-9-23(3)15-24/h7-12,15-16,18-19,29-30,39H,5-6,13-14,17,20-22,35H2,1-4H3,(H2,36,40)(H,37,42)/t29-,30+,34?/m0/s1
• InChIKey: MQVBYQPLRXLRJN-NKLTVWTFSA-N
• XLogP: 3.32
• TPSA: 147.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)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-(3-methylphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide (CID 159644858) is 5-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)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-(3-methylphenyl)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-(3-methylphenyl)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)Cc2cccc(C)c2)(C(=O)NCc2cccc(OC)c2)C1.

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

The InChIKey is MQVBYQPLRXLRJN-NKLTVWTFSA-N. The full InChI is InChI=1S/C34H46N4O5/c1-5-13-38(14-6-2)32(41)27-18-26(31(36)40)19-34(20-27,33(42)37-22-25-11-8-12-28(16-25)43-4)21-30(39)29(35)17-24-10-7-9-23(3)15-24/h7-12,15-16,18-19,29-30,39H,5-6,13-14,17,20-22,35H2,1-4H3,(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-(3-methylphenyl)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-(3-methylphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide has a molecular weight of 590.77 g/mol, XLogP of 3.32, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide is sourced from PubChem (CID 159644858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).