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

C33H43Cl2N3O4 — CID 154452433

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

1-[(2S,3R)-1-(3,5-dichlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 154452433) has the molecular formula C33H43Cl2N3O4 and a molecular weight of 616.63 g/mol. Its IUPAC name is 1-[(2S,3R)-1-(3,5-dichlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-1-(3,5-dichlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 154452433
• Molecular Formula: C33H43Cl2N3O4
• Molecular Weight: 616.63 g/mol
• Exact Mass: 615.26
• IUPAC Name: 1-[(2S,3R)-1-(3,5-dichlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1([C@H](Cc2cc(Cl)cc(Cl)c2)[C@@H](O)CNCc2cccc(OC)c2)C=C(C)C=C(C(N)=O)C1
• InChI: InChI=1S/C33H43Cl2N3O4/c1-5-10-38(11-6-2)32(41)33(18-22(3)12-25(19-33)31(36)40)29(16-24-13-26(34)17-27(35)14-24)30(39)21-37-20-23-8-7-9-28(15-23)42-4/h7-9,12-15,17-18,29-30,37,39H,5-6,10-11,16,19-21H2,1-4H3,(H2,36,40)/t29-,30+,33?/m1/s1
• InChIKey: XMPSAQORIGKPEU-QRBFTZNISA-N
• XLogP: 5.71
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,3R)-1-(3,5-dichlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 154452433) is 1-[(2S,3R)-1-(3,5-dichlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

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

The canonical SMILES for 1-[(2S,3R)-1-(3,5-dichlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1([C@H](Cc2cc(Cl)cc(Cl)c2)[C@@H](O)CNCc2cccc(OC)c2)C=C(C)C=C(C(N)=O)C1.

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

The InChIKey is XMPSAQORIGKPEU-QRBFTZNISA-N. The full InChI is InChI=1S/C33H43Cl2N3O4/c1-5-10-38(11-6-2)32(41)33(18-22(3)12-25(19-33)31(36)40)29(16-24-13-26(34)17-27(35)14-24)30(39)21-37-20-23-8-7-9-28(15-23)42-4/h7-9,12-15,17-18,29-30,37,39H,5-6,10-11,16,19-21H2,1-4H3,(H2,36,40)/t29-,30+,33?/m1/s1.

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

1-[(2S,3R)-1-(3,5-dichlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 616.63 g/mol, XLogP of 5.71, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-1-(3,5-dichlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 154452433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).