(2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid

C26H36N6O5 — CID 67802095

About (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 67802095) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 67802095
• Molecular Formula: C26H36N6O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.27
• IUPAC Name: (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)(C)[C@H](NCCc1cnc[nH]1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](CCC(N)=O)C(=O)O
• InChI: InChI=1S/C26H36N6O5/c1-26(2,3)22(29-11-10-18-13-28-15-30-18)24(35)32-14-17-7-5-4-6-16(17)12-20(32)23(34)31-19(25(36)37)8-9-21(27)33/h4-7,13,15,19-20,22,29H,8-12,14H2,1-3H3,(H2,27,33)(H,28,30)(H,31,34)(H,36,37)/t19-,20?,22+/m0/s1
• InChIKey: YEEXWMGDSDJZCX-PWKISDLSSA-N
• XLogP: 0.74
• TPSA: 170.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid (CID 67802095) is (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid is CC(C)(C)[C@H](NCCc1cnc[nH]1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is YEEXWMGDSDJZCX-PWKISDLSSA-N. The full InChI is InChI=1S/C26H36N6O5/c1-26(2,3)22(29-11-10-18-13-28-15-30-18)24(35)32-14-17-7-5-4-6-16(17)12-20(32)23(34)31-19(25(36)37)8-9-21(27)33/h4-7,13,15,19-20,22,29H,8-12,14H2,1-3H3,(H2,27,33)(H,28,30)(H,31,34)(H,36,37)/t19-,20?,22+/m0/s1.

What are the key properties of (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 512.61 g/mol, XLogP of 0.74, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67802095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).