(2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid

C26H27Cl2N3O5 — CID 167698469

About (2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid

(2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid (PubChem CID 167698469) has the molecular formula C26H27Cl2N3O5 and a molecular weight of 532.42 g/mol. Its IUPAC name is (2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
• PubChem CID: 167698469
• Molecular Formula: C26H27Cl2N3O5
• Molecular Weight: 532.42 g/mol
• Exact Mass: 531.13
• IUPAC Name: (2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
• SMILES: CC(=O)N1CCc2c(cc(Cl)c(C(=O)CC(CNC(=O)N[C@@H]3CCc4ccccc43)C(=O)O)c2Cl)C1
• InChI: InChI=1S/C26H27Cl2N3O5/c1-14(32)31-9-8-19-17(13-31)10-20(27)23(24(19)28)22(33)11-16(25(34)35)12-29-26(36)30-21-7-6-15-4-2-3-5-18(15)21/h2-5,10,16,21H,6-9,11-13H2,1H3,(H,34,35)(H2,29,30,36)/t16?,21-/m1/s1
• InChIKey: XZYCPBGBUOHUMC-CAWMZFRYSA-N
• XLogP: 4.16
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.42
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid (CID 167698469) is (2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid is CC(=O)N1CCc2c(cc(Cl)c(C(=O)CC(CNC(=O)N[C@@H]3CCc4ccccc43)C(=O)O)c2Cl)C1.

What is the InChIKey of (2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?

The InChIKey is XZYCPBGBUOHUMC-CAWMZFRYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O5/c1-14(32)31-9-8-19-17(13-31)10-20(27)23(24(19)28)22(33)11-16(25(34)35)12-29-26(36)30-21-7-6-15-4-2-3-5-18(15)21/h2-5,10,16,21H,6-9,11-13H2,1H3,(H,34,35)(H2,29,30,36)/t16?,21-/m1/s1.

What are the key properties of (2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?

(2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid has a molecular weight of 532.42 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 167698469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).