1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C34H47N3O6 — CID 154452446

About 1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 154452446) has the molecular formula C34H47N3O6 and a molecular weight of 593.77 g/mol. Its IUPAC name is 1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 154452446
• Molecular Formula: C34H47N3O6
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.35
• IUPAC Name: 1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1([C@H](Cc2ccccc2)[C@@H](O)CNCc2cc(OC)c(OC)c(OC)c2)C=CC=C(C(N)=O)C1
• InChI: InChI=1S/C34H47N3O6/c1-6-16-37(17-7-2)33(40)34(15-11-14-26(21-34)32(35)39)27(18-24-12-9-8-10-13-24)28(38)23-36-22-25-19-29(41-3)31(43-5)30(20-25)42-4/h8-15,19-20,27-28,36,38H,6-7,16-18,21-23H2,1-5H3,(H2,35,39)/t27-,28+,34?/m1/s1
• InChIKey: OHHKFBHQHDJADQ-ITXNJQJZSA-N
• XLogP: 4.03
• TPSA: 123.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of 1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 154452446) is 1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

What is the SMILES notation for 1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The canonical SMILES for 1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1([C@H](Cc2ccccc2)[C@@H](O)CNCc2cc(OC)c(OC)c(OC)c2)C=CC=C(C(N)=O)C1.

What is the InChIKey of 1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is OHHKFBHQHDJADQ-ITXNJQJZSA-N. The full InChI is InChI=1S/C34H47N3O6/c1-6-16-37(17-7-2)33(40)34(15-11-14-26(21-34)32(35)39)27(18-24-12-9-8-10-13-24)28(38)23-36-22-25-19-29(41-3)31(43-5)30(20-25)42-4/h8-15,19-20,27-28,36,38H,6-7,16-18,21-23H2,1-5H3,(H2,35,39)/t27-,28+,34?/m1/s1.

What are the key properties of 1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 593.77 g/mol, XLogP of 4.03, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 154452446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).