6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid

C33H36N6O5S — CID 155424969

About 6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid

6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid (PubChem CID 155424969) has the molecular formula C33H36N6O5S and a molecular weight of 628.76 g/mol. Its IUPAC name is 6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 155424969
• Molecular Formula: C33H36N6O5S
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.25
• IUPAC Name: 6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid
• SMILES: CCN(CC(=O)NCCCCCC(=O)O)C(=O)n1nc(/C=C/c2ccccn2)c2ccc(Sc3ccccc3C(=O)NC)cc21
• InChI: InChI=1S/C33H36N6O5S/c1-3-38(22-30(40)36-20-9-4-5-14-31(41)42)33(44)39-28-21-24(45-29-13-7-6-12-26(29)32(43)34-2)16-17-25(28)27(37-39)18-15-23-11-8-10-19-35-23/h6-8,10-13,15-19,21H,3-5,9,14,20,22H2,1-2H3,(H,34,43)(H,36,40)(H,41,42)/b18-15+
• InChIKey: ZANLTUSOVHQOTM-OBGWFSINSA-N
• XLogP: 5.16
• TPSA: 146.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of 6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid (CID 155424969) is 6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for 6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid is CCN(CC(=O)NCCCCCC(=O)O)C(=O)n1nc(/C=C/c2ccccn2)c2ccc(Sc3ccccc3C(=O)NC)cc21.

What is the InChIKey of 6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is ZANLTUSOVHQOTM-OBGWFSINSA-N. The full InChI is InChI=1S/C33H36N6O5S/c1-3-38(22-30(40)36-20-9-4-5-14-31(41)42)33(44)39-28-21-24(45-29-13-7-6-12-26(29)32(43)34-2)16-17-25(28)27(37-39)18-15-23-11-8-10-19-35-23/h6-8,10-13,15-19,21H,3-5,9,14,20,22H2,1-2H3,(H,34,43)(H,36,40)(H,41,42)/b18-15+.

What are the key properties of 6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid?

6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 628.76 g/mol, XLogP of 5.16, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 155424969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).