(3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid

C24H25ClN4O6 — CID 59043771

About (3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59043771) has the molecular formula C24H25ClN4O6 and a molecular weight of 500.94 g/mol. Its IUPAC name is (3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 59043771
• Molecular Formula: C24H25ClN4O6
• Molecular Weight: 500.94 g/mol
• Exact Mass: 500.15
• IUPAC Name: (3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C=O)CC(=O)O
• InChI: InChI=1S/C24H25ClN4O6/c1-13(27-22(33)15-6-7-19(26)18(25)8-15)24(35)29-11-16-5-3-2-4-14(16)9-20(29)23(34)28-17(12-30)10-21(31)32/h2-8,12-13,17,20H,9-11,26H2,1H3,(H,27,33)(H,28,34)(H,31,32)/t13-,17-,20-/m0/s1
• InChIKey: IWQPFJHNTDVIMU-ROOHIHILSA-N
• XLogP: 1.15
• TPSA: 158.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.94
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid (CID 59043771) is (3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C=O)CC(=O)O.

What is the InChIKey of (3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is IWQPFJHNTDVIMU-ROOHIHILSA-N. The full InChI is InChI=1S/C24H25ClN4O6/c1-13(27-22(33)15-6-7-19(26)18(25)8-15)24(35)29-11-16-5-3-2-4-14(16)9-20(29)23(34)28-17(12-30)10-21(31)32/h2-8,12-13,17,20H,9-11,26H2,1H3,(H,27,33)(H,28,34)(H,31,32)/t13-,17-,20-/m0/s1.

What are the key properties of (3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 500.94 g/mol, XLogP of 1.15, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(3S)-2-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59043771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).