2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C28H38N4O4 — CID 10368493

About 2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10368493) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 10368493
• Molecular Formula: C28H38N4O4
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.29
• IUPAC Name: 2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C28H38N4O4/c1-16-11-21(33)12-17(2)22(16)14-23(29)27(36)32-15-20-10-8-7-9-19(20)13-24(32)26(35)30-18(3)25(34)31-28(4,5)6/h7-12,18,23-24,33H,13-15,29H2,1-6H3,(H,30,35)(H,31,34)
• InChIKey: CMMDLQPRTVGRCP-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10368493) is 2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

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

The canonical SMILES for 2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(=O)NC(C)(C)C.

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

The InChIKey is CMMDLQPRTVGRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-16-11-21(33)12-17(2)22(16)14-23(29)27(36)32-15-20-10-8-7-9-19(20)13-24(32)26(35)30-18(3)25(34)31-28(4,5)6/h7-12,18,23-24,33H,13-15,29H2,1-6H3,(H,30,35)(H,31,34).

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

2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 2.25, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10368493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).