CID 155779426

C28H32BN7O4S2 — CID 155779426

IUPAC—
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)c3ccccc3C(=O)N4)cc2)CC1.[B]S
InChIInChI=1S/C28H31N7O4S.BHS/c1-19(36)33-14-16-34(17-15-33)40(38,39)22-12-10-20(11-13-22)30-28-29-18-24-26(32-28)35(21-6-2-3-7-21)25-9-5-4-8-23(25)27(37)31-24;1-2/h4-5,8-13,18,21H,2-3,6-7,14-17H2,1H3,(H,31,37)(H,29,30,32);2H
InChIKeyVVNAPQUYEROBHD-UHFFFAOYSA-N
MW605.56 g/mol
LogP3.72
Rot. Bonds5

About CID 155779426

CID 155779426 (PubChem CID 155779426) has the molecular formula C28H32BN7O4S2 and a molecular weight of 605.56 g/mol.

Molecular Properties

Compound NameCID 155779426
PubChem CID155779426
Molecular FormulaC28H32BN7O4S2
Molecular Weight605.56 g/mol
Exact Mass605.21
IUPAC Name—
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)c3ccccc3C(=O)N4)cc2)CC1.[B]S
InChIInChI=1S/C28H31N7O4S.BHS/c1-19(36)33-14-16-34(17-15-33)40(38,39)22-12-10-20(11-13-22)30-28-29-18-24-26(32-28)35(21-6-2-3-7-21)25-9-5-4-8-23(25)27(37)31-24;1-2/h4-5,8-13,18,21H,2-3,6-7,14-17H2,1H3,(H,31,37)(H,29,30,32);2H
InChIKeyVVNAPQUYEROBHD-UHFFFAOYSA-N
XLogP3.72
TPSA127.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.56
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155779426?
The IUPAC name of CID 155779426 (CID 155779426) is not available.
What is the SMILES notation for CID 155779426?
The canonical SMILES for CID 155779426 is CC(=O)N1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)c3ccccc3C(=O)N4)cc2)CC1.[B]S.
What is the InChIKey of CID 155779426?
The InChIKey is VVNAPQUYEROBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4S.BHS/c1-19(36)33-14-16-34(17-15-33)40(38,39)22-12-10-20(11-13-22)30-28-29-18-24-26(32-28)35(21-6-2-3-7-21)25-9-5-4-8-23(25)27(37)31-24;1-2/h4-5,8-13,18,21H,2-3,6-7,14-17H2,1H3,(H,31,37)(H,29,30,32);2H.
What are the key properties of CID 155779426?
CID 155779426 has a molecular weight of 605.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155779426 is sourced from PubChem (CID 155779426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).