(3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C30H34N4O4 — CID 154528632

About (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 154528632) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 154528632
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC[C@@H](Cc1ccccc1)N=O
• InChI: InChI=1S/C30H34N4O4/c1-19-12-25(35)13-20(2)26(19)16-27(31)30(37)34-18-23-11-7-6-10-22(23)15-28(34)29(36)32-17-24(33-38)14-21-8-4-3-5-9-21/h3-13,24,27-28,35H,14-18,31H2,1-2H3,(H,32,36)/t24-,27?,28+/m1/s1
• InChIKey: ONIJDXDONFYIGP-NMZBPYGDSA-N
• XLogP: 3.33
• TPSA: 125.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 154528632) is (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC[C@@H](Cc1ccccc1)N=O.

What is the InChIKey of (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is ONIJDXDONFYIGP-NMZBPYGDSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-19-12-25(35)13-20(2)26(19)16-27(31)30(37)34-18-23-11-7-6-10-22(23)15-28(34)29(36)32-17-24(33-38)14-21-8-4-3-5-9-21/h3-13,24,27-28,35H,14-18,31H2,1-2H3,(H,32,36)/t24-,27?,28+/m1/s1.

What are the key properties of (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 154528632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).