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

C33H44ClN3O4 — CID 70145622

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

1-[(2S,3R)-1-(3-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 70145622) has the molecular formula C33H44ClN3O4 and a molecular weight of 582.19 g/mol. Its IUPAC name is 1-[(2S,3R)-1-(3-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-1-(3-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 70145622
• Molecular Formula: C33H44ClN3O4
• Molecular Weight: 582.19 g/mol
• Exact Mass: 581.30
• IUPAC Name: 1-[(2S,3R)-1-(3-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2cccc(Cl)c2)[C@@H](O)CNCc2cccc(OC)c2)C1
• InChI: InChI=1S/C33H44ClN3O4/c1-5-13-37(14-6-2)31(39)26-15-23(3)19-33(20-26,32(35)40)29(18-24-9-7-11-27(34)16-24)30(38)22-36-21-25-10-8-12-28(17-25)41-4/h7-12,15-17,19,29-30,36,38H,5-6,13-14,18,20-22H2,1-4H3,(H2,35,40)/t29-,30+,33?/m1/s1
• InChIKey: QNZRYJCARUBUTE-QRBFTZNISA-N
• XLogP: 5.05
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.19
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,3R)-1-(3-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 70145622) is 1-[(2S,3R)-1-(3-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

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

The canonical SMILES for 1-[(2S,3R)-1-(3-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2cccc(Cl)c2)[C@@H](O)CNCc2cccc(OC)c2)C1.

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

The InChIKey is QNZRYJCARUBUTE-QRBFTZNISA-N. The full InChI is InChI=1S/C33H44ClN3O4/c1-5-13-37(14-6-2)31(39)26-15-23(3)19-33(20-26,32(35)40)29(18-24-9-7-11-27(34)16-24)30(38)22-36-21-25-10-8-12-28(17-25)41-4/h7-12,15-17,19,29-30,36,38H,5-6,13-14,18,20-22H2,1-4H3,(H2,35,40)/t29-,30+,33?/m1/s1.

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

1-[(2S,3R)-1-(3-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 582.19 g/mol, XLogP of 5.05, 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-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 70145622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).