N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

About N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 25050225) has the molecular formula C36H45N5O5 and a molecular weight of 627.79 g/mol. Its IUPAC name is N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name	N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID	25050225
Molecular Formula	C36H45N5O5
Molecular Weight	627.79 g/mol
Exact Mass	627.34
IUPAC Name	N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES	CC(=O)NCCCCC(NC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C)C(=O)NCc1ccccc1
InChI	InChI=1S/C36H45N5O5/c1-23-17-29(43)18-24(2)30(23)20-31(37)36(46)41-22-28-14-8-7-13-27(28)19-33(41)35(45)40-32(15-9-10-16-38-25(3)42)34(44)39-21-26-11-5-4-6-12-26/h4-8,11-14,17-18,31-33,43H,9-10,15-16,19-22,37H2,1-3H3,(H,38,42)(H,39,44)(H,40,45)
InChIKey	FSIMYSAKEXUAHH-UHFFFAOYSA-N
XLogP	2.94
TPSA	153.86 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 25050225) is N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)NCCCCC(NC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C)C(=O)NCc1ccccc1.

What is the InChIKey of N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is FSIMYSAKEXUAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O5/c1-23-17-29(43)18-24(2)30(23)20-31(37)36(46)41-22-28-14-8-7-13-27(28)19-33(41)35(45)40-32(15-9-10-16-38-25(3)42)34(44)39-21-26-11-5-4-6-12-26/h4-8,11-14,17-18,31-33,43H,9-10,15-16,19-22,37H2,1-3H3,(H,38,42)(H,39,44)(H,40,45).

What are the key properties of N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 627.79 g/mol, XLogP of 2.94, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 25050225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).