CID 143797582

C29H26Cl2N3O7S+ — CID 143797582

About CID 143797582

CID 143797582 (PubChem CID 143797582) has the molecular formula C29H26Cl2N3O7S+ and a molecular weight of 631.51 g/mol.

Molecular Properties

• Compound Name: CID 143797582
• PubChem CID: 143797582
• Molecular Formula: C29H26Cl2N3O7S+
• Molecular Weight: 631.51 g/mol
• Exact Mass: 630.09
• IUPAC Name: —
• SMILES: O=C(NCN1CCc2c(cc(Cl)c(C(=O)N[C@@H](Cc3cccc([SH+](=O)O)c3)C(=O)O)c2Cl)C1)c1ccc2ccoc2c1
• InChI: InChI=1S/C29H25Cl2N3O7S/c30-22-12-19-14-34(15-32-27(35)18-5-4-17-7-9-41-24(17)13-18)8-6-21(19)26(31)25(22)28(36)33-23(29(37)38)11-16-2-1-3-20(10-16)42(39)40/h1-5,7,9-10,12-13,23H,6,8,11,14-15H2,(H,32,35)(H,33,36)(H,37,38)(H,39,40)/p+1/t23-/m0/s1
• InChIKey: VDLWXZXMALUUEI-QHCPKHFHSA-O
• XLogP: 4.44
• TPSA: 149.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.51
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 143797582?

The IUPAC name of CID 143797582 (CID 143797582) is not available.

What is the SMILES notation for CID 143797582?

The canonical SMILES for CID 143797582 is O=C(NCN1CCc2c(cc(Cl)c(C(=O)N[C@@H](Cc3cccc([SH+](=O)O)c3)C(=O)O)c2Cl)C1)c1ccc2ccoc2c1.

What is the InChIKey of CID 143797582?

The InChIKey is VDLWXZXMALUUEI-QHCPKHFHSA-O. The full InChI is InChI=1S/C29H25Cl2N3O7S/c30-22-12-19-14-34(15-32-27(35)18-5-4-17-7-9-41-24(17)13-18)8-6-21(19)26(31)25(22)28(36)33-23(29(37)38)11-16-2-1-3-20(10-16)42(39)40/h1-5,7,9-10,12-13,23H,6,8,11,14-15H2,(H,32,35)(H,33,36)(H,37,38)(H,39,40)/p+1/t23-/m0/s1.

What are the key properties of CID 143797582?

CID 143797582 has a molecular weight of 631.51 g/mol, XLogP of 4.44, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 143797582 is sourced from PubChem (CID 143797582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).