(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid

C27H27Cl2N7O5 — CID 58277769

About (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid

(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid (PubChem CID 58277769) has the molecular formula C27H27Cl2N7O5 and a molecular weight of 600.46 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid
• PubChem CID: 58277769
• Molecular Formula: C27H27Cl2N7O5
• Molecular Weight: 600.46 g/mol
• Exact Mass: 599.15
• IUPAC Name: (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid
• SMILES: [C-]#[N+]N/C(C[C@H](C)CO)=N/C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O
• InChI: InChI=1S/C27H27Cl2N7O5/c1-14(13-37)7-22(35-30-2)31-11-21(27(40)41)33-25(38)23-19(28)8-17-12-36(6-5-18(17)24(23)29)26(39)15-3-4-16-10-32-34-20(16)9-15/h3-4,8-10,14,21,37H,5-7,11-13H2,1H3,(H,31,35)(H,32,34)(H,33,38)(H,40,41)/t14-,21-/m0/s1
• InChIKey: WEFWBHOYYRSQFU-QKKBWIMNSA-N
• XLogP: 3.09
• TPSA: 164.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.46
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid?

The IUPAC name of (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid (CID 58277769) is (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid is [C-]#[N+]N/C(C[C@H](C)CO)=N/C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O.

What is the InChIKey of (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid?

The InChIKey is WEFWBHOYYRSQFU-QKKBWIMNSA-N. The full InChI is InChI=1S/C27H27Cl2N7O5/c1-14(13-37)7-22(35-30-2)31-11-21(27(40)41)33-25(38)23-19(28)8-17-12-36(6-5-18(17)24(23)29)26(39)15-3-4-16-10-32-34-20(16)9-15/h3-4,8-10,14,21,37H,5-7,11-13H2,1H3,(H,31,35)(H,32,34)(H,33,38)(H,40,41)/t14-,21-/m0/s1.

What are the key properties of (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid?

(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid has a molecular weight of 600.46 g/mol, XLogP of 3.09, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid is sourced from PubChem (CID 58277769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).