(2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C29H28Cl2N8O6 — CID 89301630

About (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

(2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 89301630) has the molecular formula C29H28Cl2N8O6 and a molecular weight of 655.50 g/mol. Its IUPAC name is (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
• PubChem CID: 89301630
• Molecular Formula: C29H28Cl2N8O6
• Molecular Weight: 655.50 g/mol
• Exact Mass: 654.15
• IUPAC Name: (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
• SMILES: CC(=O)O[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)NC#N)C1
• InChI: InChI=1S/C29H28Cl2N8O6/c1-15(40)45-19-4-6-39(13-19)29(34-14-32)33-11-23(28(43)44)36-26(41)24-21(30)8-18-12-38(7-5-20(18)25(24)31)27(42)16-2-3-17-10-35-37-22(17)9-16/h2-3,8-10,19,23H,4-7,11-13H2,1H3,(H,33,34)(H,35,37)(H,36,41)(H,43,44)/t19-,23-/m0/s1
• InChIKey: JNBNYOOOUJBKEA-CVDCTZTESA-N
• XLogP: 2.32
• TPSA: 193.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.50
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 89301630) is (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is CC(=O)O[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)NC#N)C1.

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

The InChIKey is JNBNYOOOUJBKEA-CVDCTZTESA-N. The full InChI is InChI=1S/C29H28Cl2N8O6/c1-15(40)45-19-4-6-39(13-19)29(34-14-32)33-11-23(28(43)44)36-26(41)24-21(30)8-18-12-38(7-5-20(18)25(24)31)27(42)16-2-3-17-10-35-37-22(17)9-16/h2-3,8-10,19,23H,4-7,11-13H2,1H3,(H,33,34)(H,35,37)(H,36,41)(H,43,44)/t19-,23-/m0/s1.

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

(2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 655.50 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 89301630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).