CID 174037304

C26H27B3N8O4S — CID 174037304

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N[C@H](C)CNC=C)s2)c1OC
InChIInChI=1S/C26H27B3N8O4S/c1-4-30-11-13(2)32-23(39)18-12-31-25(42-18)15-6-5-7-16(21(15)41-3)33-17-10-19(34-22(38)14-8-9-14)36-37-20(17)24(40)35-26(27,28)29/h4-7,10,12-14,30H,1,8-9,11H2,2-3H3,(H,32,39)(H,35,40)(H2,33,34,36,38)/t13-/m1/s1
InChIKeyWZBRMIAQBOOCIW-CYBMUJFWSA-N
MW580.06 g/mol
LogP1.40
Rot. Bonds13

About CID 174037304

CID 174037304 (PubChem CID 174037304) has the molecular formula C26H27B3N8O4S and a molecular weight of 580.06 g/mol.

Molecular Properties

Compound NameCID 174037304
PubChem CID174037304
Molecular FormulaC26H27B3N8O4S
Molecular Weight580.06 g/mol
Exact Mass580.22
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N[C@H](C)CNC=C)s2)c1OC
InChIInChI=1S/C26H27B3N8O4S/c1-4-30-11-13(2)32-23(39)18-12-31-25(42-18)15-6-5-7-16(21(15)41-3)33-17-10-19(34-22(38)14-8-9-14)36-37-20(17)24(40)35-26(27,28)29/h4-7,10,12-14,30H,1,8-9,11H2,2-3H3,(H,32,39)(H,35,40)(H2,33,34,36,38)/t13-/m1/s1
InChIKeyWZBRMIAQBOOCIW-CYBMUJFWSA-N
XLogP1.40
TPSA159.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.06
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 174037304?
The IUPAC name of CID 174037304 (CID 174037304) is not available.
What is the SMILES notation for CID 174037304?
The canonical SMILES for CID 174037304 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N[C@H](C)CNC=C)s2)c1OC.
What is the InChIKey of CID 174037304?
The InChIKey is WZBRMIAQBOOCIW-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H27B3N8O4S/c1-4-30-11-13(2)32-23(39)18-12-31-25(42-18)15-6-5-7-16(21(15)41-3)33-17-10-19(34-22(38)14-8-9-14)36-37-20(17)24(40)35-26(27,28)29/h4-7,10,12-14,30H,1,8-9,11H2,2-3H3,(H,32,39)(H,35,40)(H2,33,34,36,38)/t13-/m1/s1.
What are the key properties of CID 174037304?
CID 174037304 has a molecular weight of 580.06 g/mol, XLogP of 1.40, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037304 is sourced from PubChem (CID 174037304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).