CID 172944247

C29H31BN6O10S2 — CID 172944247

IUPAC—
SMILES[B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)C(CC(=O)/C(=N\O[C@@H](CC(C)=O)C(=O)OCc3ccc(OC)cc3)c3csc(C)n3)[C@H]2S1
InChIInChI=1S/C29H31BN6O10S2/c1-15(37)10-22(26(40)44-12-17-4-6-18(43-3)7-5-17)46-33-23(20-13-47-16(2)32-20)21(38)11-19-24(39)34-14-29(27(41)45-30,48-25(19)34)35-8-9-36(31)28(35)42/h4-7,13,19,22,25H,8-12,14,31H2,1-3H3/b33-23-/t19?,22-,25+,29+/m0/s1
InChIKeyRKSMRBMPMNWYQD-SQMDFFACSA-N
MW698.55 g/mol
LogP0.70
Rot. Bonds14

About CID 172944247

CID 172944247 (PubChem CID 172944247) has the molecular formula C29H31BN6O10S2 and a molecular weight of 698.55 g/mol.

Molecular Properties

Compound NameCID 172944247
PubChem CID172944247
Molecular FormulaC29H31BN6O10S2
Molecular Weight698.55 g/mol
Exact Mass698.16
IUPAC Name—
SMILES[B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)C(CC(=O)/C(=N\O[C@@H](CC(C)=O)C(=O)OCc3ccc(OC)cc3)c3csc(C)n3)[C@H]2S1
InChIInChI=1S/C29H31BN6O10S2/c1-15(37)10-22(26(40)44-12-17-4-6-18(43-3)7-5-17)46-33-23(20-13-47-16(2)32-20)21(38)11-19-24(39)34-14-29(27(41)45-30,48-25(19)34)35-8-9-36(31)28(35)42/h4-7,13,19,22,25H,8-12,14,31H2,1-3H3/b33-23-/t19?,22-,25+,29+/m0/s1
InChIKeyRKSMRBMPMNWYQD-SQMDFFACSA-N
XLogP0.70
TPSA200.33 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.55
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 172974876
CID 172974876
CID 172928104
CID 172928104
CID 172983261
CID 172983261
CID 172949742
CID 172949742
CID 172932791
CID 172932791
CID 172955260
CID 172955260
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 172949563
CID 172949563
CID 172932783
CID 172932783
CID 172965906
CID 172965906
CID 172922704
CID 172922704

Frequently Asked Questions

What is the IUPAC name of CID 172944247?
The IUPAC name of CID 172944247 (CID 172944247) is not available.
What is the SMILES notation for CID 172944247?
The canonical SMILES for CID 172944247 is [B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)C(CC(=O)/C(=N\O[C@@H](CC(C)=O)C(=O)OCc3ccc(OC)cc3)c3csc(C)n3)[C@H]2S1.
What is the InChIKey of CID 172944247?
The InChIKey is RKSMRBMPMNWYQD-SQMDFFACSA-N. The full InChI is InChI=1S/C29H31BN6O10S2/c1-15(37)10-22(26(40)44-12-17-4-6-18(43-3)7-5-17)46-33-23(20-13-47-16(2)32-20)21(38)11-19-24(39)34-14-29(27(41)45-30,48-25(19)34)35-8-9-36(31)28(35)42/h4-7,13,19,22,25H,8-12,14,31H2,1-3H3/b33-23-/t19?,22-,25+,29+/m0/s1.
What are the key properties of CID 172944247?
CID 172944247 has a molecular weight of 698.55 g/mol, XLogP of 0.70, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172944247 is sourced from PubChem (CID 172944247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).