CID 172954197

C21H21B2ClN6O8S2 — CID 172954197

IUPAC—
SMILES[B]OC(=O)C1(O/N=C(\C(=O)CC2C(=O)N3C[C@@](C(=O)O[B])(N4CCN(N)C4=O)S[C@H]23)c2nc(C)sc2Cl)CCC1
InChIInChI=1S/C21H21B2ClN6O8S2/c1-9-26-13(14(24)39-9)12(27-38-20(3-2-4-20)17(33)36-22)11(31)7-10-15(32)28-8-21(18(34)37-23,40-16(10)28)29-5-6-30(25)19(29)35/h10,16H,2-8,25H2,1H3/b27-12+/t10?,16-,21-/m1/s1
InChIKeyYJJNIJXLZZHCIZ-KUJHBZRCSA-N
MW606.64 g/mol
LogP-0.20
Rot. Bonds9

About CID 172954197

CID 172954197 (PubChem CID 172954197) has the molecular formula C21H21B2ClN6O8S2 and a molecular weight of 606.64 g/mol.

Molecular Properties

Compound NameCID 172954197
PubChem CID172954197
Molecular FormulaC21H21B2ClN6O8S2
Molecular Weight606.64 g/mol
Exact Mass606.07
IUPAC Name—
SMILES[B]OC(=O)C1(O/N=C(\C(=O)CC2C(=O)N3C[C@@](C(=O)O[B])(N4CCN(N)C4=O)S[C@H]23)c2nc(C)sc2Cl)CCC1
InChIInChI=1S/C21H21B2ClN6O8S2/c1-9-26-13(14(24)39-9)12(27-38-20(3-2-4-20)17(33)36-22)11(31)7-10-15(32)28-8-21(18(34)37-23,40-16(10)28)29-5-6-30(25)19(29)35/h10,16H,2-8,25H2,1H3/b27-12+/t10?,16-,21-/m1/s1
InChIKeyYJJNIJXLZZHCIZ-KUJHBZRCSA-N
XLogP-0.20
TPSA174.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 5-0.20
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze CID 172954197 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 172949563
CID 172949563
CID 172974876
CID 172974876
CID 172932783
CID 172932783
CID 172949742
CID 172949742
CID 172944247
CID 172944247
CID 172959849
CID 172959849
CID 172928104
CID 172928104
CID 172932791
CID 172932791
(3R,5R,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 172963403
N-[3-[(3R,6R)-3-acetyl-6-[(3Z)-3-(1-acetylcyclobutyl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-methyl-2-oxoimidazolidin-1-yl]-2-chloro-3,4-dimethylbenzamide
CID 172941443
CID 59731568
CID 59731568
CID 172921115
CID 172921115

Frequently Asked Questions

What is the IUPAC name of CID 172954197?
The IUPAC name of CID 172954197 (CID 172954197) is not available.
What is the SMILES notation for CID 172954197?
The canonical SMILES for CID 172954197 is [B]OC(=O)C1(O/N=C(\C(=O)CC2C(=O)N3C[C@@](C(=O)O[B])(N4CCN(N)C4=O)S[C@H]23)c2nc(C)sc2Cl)CCC1.
What is the InChIKey of CID 172954197?
The InChIKey is YJJNIJXLZZHCIZ-KUJHBZRCSA-N. The full InChI is InChI=1S/C21H21B2ClN6O8S2/c1-9-26-13(14(24)39-9)12(27-38-20(3-2-4-20)17(33)36-22)11(31)7-10-15(32)28-8-21(18(34)37-23,40-16(10)28)29-5-6-30(25)19(29)35/h10,16H,2-8,25H2,1H3/b27-12+/t10?,16-,21-/m1/s1.
What are the key properties of CID 172954197?
CID 172954197 has a molecular weight of 606.64 g/mol, XLogP of -0.20, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172954197 is sourced from PubChem (CID 172954197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).