1-[(2R)-2-[[(3E)-6-amino-4,6-dimethylhepta-1,3-dien-2-yl]-methylamino]-3-(4-phenylphenyl)propanoyl]-4-benzyl-N-methylpiperidine-4-carboxamide

About 1-[(2R)-2-[[(3E)-6-amino-4,6-dimethylhepta-1,3-dien-2-yl]-methylamino]-3-(4-phenylphenyl)propanoyl]-4-benzyl-N-methylpiperidine-4-carboxamide

1-[(2R)-2-[[(3E)-6-amino-4,6-dimethylhepta-1,3-dien-2-yl]-methylamino]-3-(4-phenylphenyl)propanoyl]-4-benzyl-N-methylpiperidine-4-carboxamide (PubChem CID 143120789) has the molecular formula C39H50N4O2 and a molecular weight of 606.86 g/mol. Its IUPAC name is 1-[(2R)-2-[[(3E)-6-amino-4,6-dimethylhepta-1,3-dien-2-yl]-methylamino]-3-(4-phenylphenyl)propanoyl]-4-benzyl-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name	1-[(2R)-2-[[(3E)-6-amino-4,6-dimethylhepta-1,3-dien-2-yl]-methylamino]-3-(4-phenylphenyl)propanoyl]-4-benzyl-N-methylpiperidine-4-carboxamide
PubChem CID	143120789
Molecular Formula	C39H50N4O2
Molecular Weight	606.86 g/mol
Exact Mass	606.39
IUPAC Name	1-[(2R)-2-[[(3E)-6-amino-4,6-dimethylhepta-1,3-dien-2-yl]-methylamino]-3-(4-phenylphenyl)propanoyl]-4-benzyl-N-methylpiperidine-4-carboxamide
SMILES	C=C(/C=C(\C)CC(C)(C)N)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC(Cc2ccccc2)(C(=O)NC)CC1
InChI	InChI=1S/C39H50N4O2/c1-29(27-38(3,4)40)25-30(2)42(6)35(26-31-17-19-34(20-18-31)33-15-11-8-12-16-33)36(44)43-23-21-39(22-24-43,37(45)41-5)28-32-13-9-7-10-14-32/h7-20,25,35H,2,21-24,26-28,40H2,1,3-6H3,(H,41,45)/b29-25+/t35-/m1/s1
InChIKey	XWWBETQIZGMFRF-DBHWHCSVSA-N
XLogP	6.38
TPSA	78.67 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.86
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[(3E)-6-amino-4,6-dimethylhepta-1,3-dien-2-yl]-methylamino]-3-(4-phenylphenyl)propanoyl]-4-benzyl-N-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[(2R)-2-[[(3E)-6-amino-4,6-dimethylhepta-1,3-dien-2-yl]-methylamino]-3-(4-phenylphenyl)propanoyl]-4-benzyl-N-methylpiperidine-4-carboxamide (CID 143120789) is 1-[(2R)-2-[[(3E)-6-amino-4,6-dimethylhepta-1,3-dien-2-yl]-methylamino]-3-(4-phenylphenyl)propanoyl]-4-benzyl-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[(2R)-2-[[(3E)-6-amino-4,6-dimethylhepta-1,3-dien-2-yl]-methylamino]-3-(4-phenylphenyl)propanoyl]-4-benzyl-N-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[(2R)-2-[[(3E)-6-amino-4,6-dimethylhepta-1,3-dien-2-yl]-methylamino]-3-(4-phenylphenyl)propanoyl]-4-benzyl-N-methylpiperidine-4-carboxamide is C=C(/C=C(\C)CC(C)(C)N)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC(Cc2ccccc2)(C(=O)NC)CC1.

What is the InChIKey of 1-[(2R)-2-[[(3E)-6-amino-4,6-dimethylhepta-1,3-dien-2-yl]-methylamino]-3-(4-phenylphenyl)propanoyl]-4-benzyl-N-methylpiperidine-4-carboxamide?

The InChIKey is XWWBETQIZGMFRF-DBHWHCSVSA-N. The full InChI is InChI=1S/C39H50N4O2/c1-29(27-38(3,4)40)25-30(2)42(6)35(26-31-17-19-34(20-18-31)33-15-11-8-12-16-33)36(44)43-23-21-39(22-24-43,37(45)41-5)28-32-13-9-7-10-14-32/h7-20,25,35H,2,21-24,26-28,40H2,1,3-6H3,(H,41,45)/b29-25+/t35-/m1/s1.

What are the key properties of 1-[(2R)-2-[[(3E)-6-amino-4,6-dimethylhepta-1,3-dien-2-yl]-methylamino]-3-(4-phenylphenyl)propanoyl]-4-benzyl-N-methylpiperidine-4-carboxamide?

1-[(2R)-2-[[(3E)-6-amino-4,6-dimethylhepta-1,3-dien-2-yl]-methylamino]-3-(4-phenylphenyl)propanoyl]-4-benzyl-N-methylpiperidine-4-carboxamide has a molecular weight of 606.86 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[[(3E)-6-amino-4,6-dimethylhepta-1,3-dien-2-yl]-methylamino]-3-(4-phenylphenyl)propanoyl]-4-benzyl-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 143120789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).