1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride

C35H50ClN3O3 — CID 159888990

About 1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride

1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride (PubChem CID 159888990) has the molecular formula C35H50ClN3O3 and a molecular weight of 596.26 g/mol. Its IUPAC name is 1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride.

Molecular Properties

• Compound Name: 1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride
• PubChem CID: 159888990
• Molecular Formula: C35H50ClN3O3
• Molecular Weight: 596.26 g/mol
• Exact Mass: 595.35
• IUPAC Name: 1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride
• SMILES: CCCN(CCC)C(=O)C1([C@H](Cc2ccccc2)[C@@H](O)CNCCCc2ccc(C)cc2)C=C(C)C=C(C(N)=O)C1.Cl
• InChI: InChI=1S/C35H49N3O3.ClH/c1-5-19-38(20-6-2)34(41)35(23-27(4)21-30(24-35)33(36)40)31(22-29-11-8-7-9-12-29)32(39)25-37-18-10-13-28-16-14-26(3)15-17-28;/h7-9,11-12,14-17,21,23,31-32,37,39H,5-6,10,13,18-20,22,24-25H2,1-4H3,(H2,36,40);1H/t31-,32+,35?;/m1./s1
• InChIKey: OUHCTNMWILQSMT-ATSMAMERSA-N
• XLogP: 5.56
• TPSA: 95.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.26
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride?

The IUPAC name of 1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride (CID 159888990) is 1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride.

What is the SMILES notation for 1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride?

The canonical SMILES for 1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride is CCCN(CCC)C(=O)C1([C@H](Cc2ccccc2)[C@@H](O)CNCCCc2ccc(C)cc2)C=C(C)C=C(C(N)=O)C1.Cl.

What is the InChIKey of 1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride?

The InChIKey is OUHCTNMWILQSMT-ATSMAMERSA-N. The full InChI is InChI=1S/C35H49N3O3.ClH/c1-5-19-38(20-6-2)34(41)35(23-27(4)21-30(24-35)33(36)40)31(22-29-11-8-7-9-12-29)32(39)25-37-18-10-13-28-16-14-26(3)15-17-28;/h7-9,11-12,14-17,21,23,31-32,37,39H,5-6,10,13,18-20,22,24-25H2,1-4H3,(H2,36,40);1H/t31-,32+,35?;/m1./s1.

What are the key properties of 1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride?

1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride has a molecular weight of 596.26 g/mol, XLogP of 5.56, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-3-hydroxy-4-[3-(4-methylphenyl)propylamino]-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide;hydrochloride is sourced from PubChem (CID 159888990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).