CID 87882098

C28H30AsN3O4S — CID 87882098

IUPAC—
SMILESO=C(CCN1C(=O)CCSc2ccccc21)NC(Cc1ccc2ccccc2c1)C(=O)NCC(O)C[As]
InChIInChI=1S/C28H30AsN3O4S/c29-17-22(33)18-30-28(36)23(16-19-9-10-20-5-1-2-6-21(20)15-19)31-26(34)11-13-32-24-7-3-4-8-25(24)37-14-12-27(32)35/h1-10,15,22-23,33H,11-14,16-18H2,(H,30,36)(H,31,34)
InChIKeyNNTNXMFSMVXGRB-UHFFFAOYSA-N
MW579.55 g/mol
LogP2.85
Rot. Bonds10

About CID 87882098

CID 87882098 (PubChem CID 87882098) has the molecular formula C28H30AsN3O4S and a molecular weight of 579.55 g/mol.

Molecular Properties

Compound NameCID 87882098
PubChem CID87882098
Molecular FormulaC28H30AsN3O4S
Molecular Weight579.55 g/mol
Exact Mass579.12
IUPAC Name—
SMILESO=C(CCN1C(=O)CCSc2ccccc21)NC(Cc1ccc2ccccc2c1)C(=O)NCC(O)C[As]
InChIInChI=1S/C28H30AsN3O4S/c29-17-22(33)18-30-28(36)23(16-19-9-10-20-5-1-2-6-21(20)15-19)31-26(34)11-13-32-24-7-3-4-8-25(24)37-14-12-27(32)35/h1-10,15,22-23,33H,11-14,16-18H2,(H,30,36)(H,31,34)
InChIKeyNNTNXMFSMVXGRB-UHFFFAOYSA-N
XLogP2.85
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.55
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87882098?
The IUPAC name of CID 87882098 (CID 87882098) is not available.
What is the SMILES notation for CID 87882098?
The canonical SMILES for CID 87882098 is O=C(CCN1C(=O)CCSc2ccccc21)NC(Cc1ccc2ccccc2c1)C(=O)NCC(O)C[As].
What is the InChIKey of CID 87882098?
The InChIKey is NNTNXMFSMVXGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30AsN3O4S/c29-17-22(33)18-30-28(36)23(16-19-9-10-20-5-1-2-6-21(20)15-19)31-26(34)11-13-32-24-7-3-4-8-25(24)37-14-12-27(32)35/h1-10,15,22-23,33H,11-14,16-18H2,(H,30,36)(H,31,34).
What are the key properties of CID 87882098?
CID 87882098 has a molecular weight of 579.55 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87882098 is sourced from PubChem (CID 87882098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).