CID 165414250

C29H33N4NaO6S — CID 165414250

About CID 165414250

CID 165414250 (PubChem CID 165414250) has the molecular formula C29H33N4NaO6S and a molecular weight of 588.66 g/mol.

Molecular Properties

• Compound Name: CID 165414250
• PubChem CID: 165414250
• Molecular Formula: C29H33N4NaO6S
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.20
• IUPAC Name: —
• SMILES: C=[S-](=O)C(O)C1C[C@@]2(CN1C(=O)[C@H](CC(C)C)NC(=O)c1cc3c(OC)cccc3[nH]1)C(=O)Nc1ccccc12.[Na+]
• InChI: InChI=1S/C29H33N4O6S.Na/c1-16(2)12-22(31-25(34)21-13-17-19(30-21)10-7-11-24(17)39-3)26(35)33-15-29(14-23(33)27(36)40(4)38)18-8-5-6-9-20(18)32-28(29)37;/h5-11,13,16,22-23,27,30,36H,4,12,14-15H2,1-3H3,(H,31,34)(H,32,37);/q-1;+1/t22-,23?,27?,29-;/m0./s1
• InChIKey: ABPYEKIWSVAGBX-XZXKAABOSA-N
• XLogP: -0.47
• TPSA: 140.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165414250?

The IUPAC name of CID 165414250 (CID 165414250) is not available.

What is the SMILES notation for CID 165414250?

The canonical SMILES for CID 165414250 is C=[S-](=O)C(O)C1C[C@@]2(CN1C(=O)[C@H](CC(C)C)NC(=O)c1cc3c(OC)cccc3[nH]1)C(=O)Nc1ccccc12.[Na+].

What is the InChIKey of CID 165414250?

The InChIKey is ABPYEKIWSVAGBX-XZXKAABOSA-N. The full InChI is InChI=1S/C29H33N4O6S.Na/c1-16(2)12-22(31-25(34)21-13-17-19(30-21)10-7-11-24(17)39-3)26(35)33-15-29(14-23(33)27(36)40(4)38)18-8-5-6-9-20(18)32-28(29)37;/h5-11,13,16,22-23,27,30,36H,4,12,14-15H2,1-3H3,(H,31,34)(H,32,37);/q-1;+1/t22-,23?,27?,29-;/m0./s1.

What are the key properties of CID 165414250?

CID 165414250 has a molecular weight of 588.66 g/mol, XLogP of -0.47, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165414250 is sourced from PubChem (CID 165414250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).