2-[6-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-4-(1,3-benzothiazole-2-carbonyl)-6-oxohexyl]guanidine

C29H35N7O3S — CID 59627564

About 2-[6-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-4-(1,3-benzothiazole-2-carbonyl)-6-oxohexyl]guanidine

2-[6-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-4-(1,3-benzothiazole-2-carbonyl)-6-oxohexyl]guanidine (PubChem CID 59627564) has the molecular formula C29H35N7O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is 2-[6-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-4-(1,3-benzothiazole-2-carbonyl)-6-oxohexyl]guanidine.

Molecular Properties

• Compound Name: 2-[6-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-4-(1,3-benzothiazole-2-carbonyl)-6-oxohexyl]guanidine
• PubChem CID: 59627564
• Molecular Formula: C29H35N7O3S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.25
• IUPAC Name: 2-[6-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-4-(1,3-benzothiazole-2-carbonyl)-6-oxohexyl]guanidine
• SMILES: NC(N)=NCCCC(CC(=O)[C@@H]1CCN2CC[C@](N)(Cc3ccccc3)C(=O)N12)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C29H35N7O3S/c30-28(31)33-14-6-9-20(25(38)26-34-21-10-4-5-11-24(21)40-26)17-23(37)22-12-15-35-16-13-29(32,27(39)36(22)35)18-19-7-2-1-3-8-19/h1-5,7-8,10-11,20,22H,6,9,12-18,32H2,(H4,30,31,33)/t20?,22-,29-/m0/s1
• InChIKey: REUWIOAHFAXBBP-GMLCIZHSSA-N
• XLogP: 2.27
• TPSA: 161.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[6-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-4-(1,3-benzothiazole-2-carbonyl)-6-oxohexyl]guanidine?

The IUPAC name of 2-[6-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-4-(1,3-benzothiazole-2-carbonyl)-6-oxohexyl]guanidine (CID 59627564) is 2-[6-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-4-(1,3-benzothiazole-2-carbonyl)-6-oxohexyl]guanidine.

What is the SMILES notation for 2-[6-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-4-(1,3-benzothiazole-2-carbonyl)-6-oxohexyl]guanidine?

The canonical SMILES for 2-[6-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-4-(1,3-benzothiazole-2-carbonyl)-6-oxohexyl]guanidine is NC(N)=NCCCC(CC(=O)[C@@H]1CCN2CC[C@](N)(Cc3ccccc3)C(=O)N12)C(=O)c1nc2ccccc2s1.

What is the InChIKey of 2-[6-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-4-(1,3-benzothiazole-2-carbonyl)-6-oxohexyl]guanidine?

The InChIKey is REUWIOAHFAXBBP-GMLCIZHSSA-N. The full InChI is InChI=1S/C29H35N7O3S/c30-28(31)33-14-6-9-20(25(38)26-34-21-10-4-5-11-24(21)40-26)17-23(37)22-12-15-35-16-13-29(32,27(39)36(22)35)18-19-7-2-1-3-8-19/h1-5,7-8,10-11,20,22H,6,9,12-18,32H2,(H4,30,31,33)/t20?,22-,29-/m0/s1.

What are the key properties of 2-[6-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-4-(1,3-benzothiazole-2-carbonyl)-6-oxohexyl]guanidine?

2-[6-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-4-(1,3-benzothiazole-2-carbonyl)-6-oxohexyl]guanidine has a molecular weight of 561.71 g/mol, XLogP of 2.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-3-yl]-4-(1,3-benzothiazole-2-carbonyl)-6-oxohexyl]guanidine is sourced from PubChem (CID 59627564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).