(2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid

C26H32N4O6 — CID 11466104

About (2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 11466104) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 11466104
• Molecular Formula: C26H32N4O6
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.23
• IUPAC Name: (2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
• SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
• InChI: InChI=1S/C26H32N4O6/c1-14-9-18(31)10-15(2)19(14)12-20(27)25(34)30-13-17-6-4-3-5-16(17)11-22(30)24(33)29-21(26(35)36)7-8-23(28)32/h3-6,9-10,20-22,31H,7-8,11-13,27H2,1-2H3,(H2,28,32)(H,29,33)(H,35,36)/t20-,21-,22-/m0/s1
• InChIKey: RFWXOWAZWJAPIW-FKBYEOEOSA-N
• XLogP: 0.67
• TPSA: 176.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid (CID 11466104) is (2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is RFWXOWAZWJAPIW-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-14-9-18(31)10-15(2)19(14)12-20(27)25(34)30-13-17-6-4-3-5-16(17)11-22(30)24(33)29-21(26(35)36)7-8-23(28)32/h3-6,9-10,20-22,31H,7-8,11-13,27H2,1-2H3,(H2,28,32)(H,29,33)(H,35,36)/t20-,21-,22-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 496.56 g/mol, XLogP of 0.67, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11466104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).