CID 89318194

C32H34BN5O6S — CID 89318194

About CID 89318194

CID 89318194 (PubChem CID 89318194) has the molecular formula C32H34BN5O6S and a molecular weight of 627.53 g/mol.

Molecular Properties

• Compound Name: CID 89318194
• PubChem CID: 89318194
• Molecular Formula: C32H34BN5O6S
• Molecular Weight: 627.53 g/mol
• Exact Mass: 627.23
• IUPAC Name: —
• SMILES: [B]C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)OC)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccn4)nc4ccsc34)CN2C1=O
• InChI: InChI=1S/C32H34BN5O6S/c1-43-30(41)32-17-19(32)9-5-3-2-4-6-11-23(36-31(33)42)29(40)38-18-20(15-25(38)28(39)37-32)44-26-16-24(21-10-7-8-13-34-21)35-22-12-14-45-27(22)26/h5,7-10,12-14,16,19-20,23,25H,2-4,6,11,15,17-18H2,1H3,(H,36,42)(H,37,39)/b9-5-/t19-,20-,23+,25+,32-/m1/s1
• InChIKey: PAMBBOWJEQFOLB-IOILJHFBSA-N
• XLogP: 3.52
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.53
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 89318194?

The IUPAC name of CID 89318194 (CID 89318194) is not available.

What is the SMILES notation for CID 89318194?

The canonical SMILES for CID 89318194 is [B]C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)OC)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccn4)nc4ccsc34)CN2C1=O.

What is the InChIKey of CID 89318194?

The InChIKey is PAMBBOWJEQFOLB-IOILJHFBSA-N. The full InChI is InChI=1S/C32H34BN5O6S/c1-43-30(41)32-17-19(32)9-5-3-2-4-6-11-23(36-31(33)42)29(40)38-18-20(15-25(38)28(39)37-32)44-26-16-24(21-10-7-8-13-34-21)35-22-12-14-45-27(22)26/h5,7-10,12-14,16,19-20,23,25H,2-4,6,11,15,17-18H2,1H3,(H,36,42)(H,37,39)/b9-5-/t19-,20-,23+,25+,32-/m1/s1.

What are the key properties of CID 89318194?

CID 89318194 has a molecular weight of 627.53 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 89318194 is sourced from PubChem (CID 89318194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).