CID 172974876

C22H27BN6O8S2 — CID 172974876

IUPAC—
SMILES[B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)C(CC(=O)/C(=N\OCC(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1
InChIInChI=1S/C22H27BN6O8S2/c1-11-25-13(9-38-11)16(26-35-8-15(31)36-21(2,3)4)14(30)7-12-17(32)27-10-22(19(33)37-23,39-18(12)27)28-5-6-29(24)20(28)34/h9,12,18H,5-8,10,24H2,1-4H3/b26-16-/t12?,18-,22-/m1/s1
InChIKeyJEHGNVKSLNNDFO-OWRXQCKNSA-N
MW578.44 g/mol
LogP-0.06
Rot. Bonds9

About CID 172974876

CID 172974876 (PubChem CID 172974876) has the molecular formula C22H27BN6O8S2 and a molecular weight of 578.44 g/mol.

Molecular Properties

Compound NameCID 172974876
PubChem CID172974876
Molecular FormulaC22H27BN6O8S2
Molecular Weight578.44 g/mol
Exact Mass578.14
IUPAC Name—
SMILES[B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)C(CC(=O)/C(=N\OCC(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1
InChIInChI=1S/C22H27BN6O8S2/c1-11-25-13(9-38-11)16(26-35-8-15(31)36-21(2,3)4)14(30)7-12-17(32)27-10-22(19(33)37-23,39-18(12)27)28-5-6-29(24)20(28)34/h9,12,18H,5-8,10,24H2,1-4H3/b26-16-/t12?,18-,22-/m1/s1
InChIKeyJEHGNVKSLNNDFO-OWRXQCKNSA-N
XLogP-0.06
TPSA174.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.44
LogP ≤ 5-0.06
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'}

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Related Compounds

CID 172944247
CID 172944247
CID 172932791
CID 172932791
CID 172949563
CID 172949563
CID 172928104
CID 172928104
CID 172932783
CID 172932783
CID 172954197
CID 172954197
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
CID 172921115
CID 172921115
3-methylbut-2-enyl (1R,4R,5R,8R)-4-[(3Z)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 172953368
CID 172949742
CID 172949742
N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide
CID 172928153
CID 172955260
CID 172955260

Frequently Asked Questions

What is the IUPAC name of CID 172974876?
The IUPAC name of CID 172974876 (CID 172974876) is not available.
What is the SMILES notation for CID 172974876?
The canonical SMILES for CID 172974876 is [B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)C(CC(=O)/C(=N\OCC(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1.
What is the InChIKey of CID 172974876?
The InChIKey is JEHGNVKSLNNDFO-OWRXQCKNSA-N. The full InChI is InChI=1S/C22H27BN6O8S2/c1-11-25-13(9-38-11)16(26-35-8-15(31)36-21(2,3)4)14(30)7-12-17(32)27-10-22(19(33)37-23,39-18(12)27)28-5-6-29(24)20(28)34/h9,12,18H,5-8,10,24H2,1-4H3/b26-16-/t12?,18-,22-/m1/s1.
What are the key properties of CID 172974876?
CID 172974876 has a molecular weight of 578.44 g/mol, XLogP of -0.06, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172974876 is sourced from PubChem (CID 172974876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).