CID 172965976

C26H23BN4O6S — CID 172965976

IUPAC—
SMILES[B]OC(=O)[C@@]1(N2CCN(/N=C/c3ccccc3)C(=O)C2=O)CN2C(=O)[C@@H](CC(=O)Cc3ccccc3)[C@H]2S1
InChIInChI=1S/C26H23BN4O6S/c27-37-25(36)26(30-11-12-31(23(35)22(30)34)28-15-18-9-5-2-6-10-18)16-29-21(33)20(24(29)38-26)14-19(32)13-17-7-3-1-4-8-17/h1-10,15,20,24H,11-14,16H2/b28-15+/t20-,24-,26-/m1/s1
InChIKeyKUSICDOXJMFXOK-MZVMLNRMSA-N
MW530.37 g/mol
LogP0.75
Rot. Bonds8

About CID 172965976

CID 172965976 (PubChem CID 172965976) has the molecular formula C26H23BN4O6S and a molecular weight of 530.37 g/mol.

Molecular Properties

Compound NameCID 172965976
PubChem CID172965976
Molecular FormulaC26H23BN4O6S
Molecular Weight530.37 g/mol
Exact Mass530.14
IUPAC Name—
SMILES[B]OC(=O)[C@@]1(N2CCN(/N=C/c3ccccc3)C(=O)C2=O)CN2C(=O)[C@@H](CC(=O)Cc3ccccc3)[C@H]2S1
InChIInChI=1S/C26H23BN4O6S/c27-37-25(36)26(30-11-12-31(23(35)22(30)34)28-15-18-9-5-2-6-10-18)16-29-21(33)20(24(29)38-26)14-19(32)13-17-7-3-1-4-8-17/h1-10,15,20,24H,11-14,16H2/b28-15+/t20-,24-,26-/m1/s1
InChIKeyKUSICDOXJMFXOK-MZVMLNRMSA-N
XLogP0.75
TPSA116.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.37
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze CID 172965976 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (3R,5R,6R)-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 54119937
(4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 54330068
CID 172948975
CID 172948975
benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139766066
3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 158211812
CID 172944247
CID 172944247
methyl 2-[(2S)-4-[(E)-benzylideneamino]-3-oxomorpholin-2-yl]acetate
CID 10967766
(2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid
CID 54235959
(2-fluorophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 158224829
(3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 54319029
methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 159717547
(7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88737874

Frequently Asked Questions

What is the IUPAC name of CID 172965976?
The IUPAC name of CID 172965976 (CID 172965976) is not available.
What is the SMILES notation for CID 172965976?
The canonical SMILES for CID 172965976 is [B]OC(=O)[C@@]1(N2CCN(/N=C/c3ccccc3)C(=O)C2=O)CN2C(=O)[C@@H](CC(=O)Cc3ccccc3)[C@H]2S1.
What is the InChIKey of CID 172965976?
The InChIKey is KUSICDOXJMFXOK-MZVMLNRMSA-N. The full InChI is InChI=1S/C26H23BN4O6S/c27-37-25(36)26(30-11-12-31(23(35)22(30)34)28-15-18-9-5-2-6-10-18)16-29-21(33)20(24(29)38-26)14-19(32)13-17-7-3-1-4-8-17/h1-10,15,20,24H,11-14,16H2/b28-15+/t20-,24-,26-/m1/s1.
What are the key properties of CID 172965976?
CID 172965976 has a molecular weight of 530.37 g/mol, XLogP of 0.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172965976 is sourced from PubChem (CID 172965976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).