CID 172932783

C24H32BN7O7S2 — CID 172932783

IUPAC—
SMILES[B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)CCCCC)c3nsc(C)n3)[C@H]2S1
InChIInChI=1S/C24H32BN7O7S2/c1-5-6-7-8-16(34)23(3,4)39-28-17(18-27-13(2)41-29-18)15(33)11-14-19(35)30-12-24(21(36)38-25,40-20(14)30)31-9-10-32(26)22(31)37/h14,20H,5-12,26H2,1-4H3/b28-17+/t14-,20-,24-/m1/s1
InChIKeyCBPRMZMLBWNUPL-VIUBSHIZSA-N
MW605.51 g/mol
LogP0.92
Rot. Bonds13

About CID 172932783

CID 172932783 (PubChem CID 172932783) has the molecular formula C24H32BN7O7S2 and a molecular weight of 605.51 g/mol.

Molecular Properties

Compound NameCID 172932783
PubChem CID172932783
Molecular FormulaC24H32BN7O7S2
Molecular Weight605.51 g/mol
Exact Mass605.19
IUPAC Name—
SMILES[B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)CCCCC)c3nsc(C)n3)[C@H]2S1
InChIInChI=1S/C24H32BN7O7S2/c1-5-6-7-8-16(34)23(3,4)39-28-17(18-27-13(2)41-29-18)15(33)11-14-19(35)30-12-24(21(36)38-25,40-20(14)30)31-9-10-32(26)22(31)37/h14,20H,5-12,26H2,1-4H3/b28-17+/t14-,20-,24-/m1/s1
InChIKeyCBPRMZMLBWNUPL-VIUBSHIZSA-N
XLogP0.92
TPSA177.69 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.51
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze CID 172932783 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

CID 172932791
CID 172932791
CID 172921115
CID 172921115
CID 172949563
CID 172949563
CID 172974876
CID 172974876
CID 172944247
CID 172944247
methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 172941368
(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172956746
CID 172955260
CID 172955260
(3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 172974523
CID 123170294
CID 123170294
CID 172965906
CID 172965906
CID 172922704
CID 172922704

Frequently Asked Questions

What is the IUPAC name of CID 172932783?
The IUPAC name of CID 172932783 (CID 172932783) is not available.
What is the SMILES notation for CID 172932783?
The canonical SMILES for CID 172932783 is [B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)CCCCC)c3nsc(C)n3)[C@H]2S1.
What is the InChIKey of CID 172932783?
The InChIKey is CBPRMZMLBWNUPL-VIUBSHIZSA-N. The full InChI is InChI=1S/C24H32BN7O7S2/c1-5-6-7-8-16(34)23(3,4)39-28-17(18-27-13(2)41-29-18)15(33)11-14-19(35)30-12-24(21(36)38-25,40-20(14)30)31-9-10-32(26)22(31)37/h14,20H,5-12,26H2,1-4H3/b28-17+/t14-,20-,24-/m1/s1.
What are the key properties of CID 172932783?
CID 172932783 has a molecular weight of 605.51 g/mol, XLogP of 0.92, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172932783 is sourced from PubChem (CID 172932783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).