CID 172928104

C28H28B2N6O8S2 — CID 172928104

IUPAC—
SMILES[B]OC(=O)[C@@H](CC)O/N=C(\C(=O)C[C@@H]1C(=O)N2CC(C(=O)O[B])(N3CCN(/N=C/c4ccc(C)cc4)C3=O)S[C@H]12)c1csc(C)n1
InChIInChI=1S/C28H28B2N6O8S2/c1-4-21(25(39)42-29)44-33-22(19-13-45-16(3)32-19)20(37)11-18-23(38)34-14-28(26(40)43-30,46-24(18)34)35-9-10-36(27(35)41)31-12-17-7-5-15(2)6-8-17/h5-8,12-13,18,21,24H,4,9-11,14H2,1-3H3/b31-12+,33-22-/t18-,21-,24-,28?/m1/s1
InChIKeyXNXCAVZUQITSPO-SHMLQJTFSA-N
MW662.32 g/mol
LogP1.47
Rot. Bonds12

About CID 172928104

CID 172928104 (PubChem CID 172928104) has the molecular formula C28H28B2N6O8S2 and a molecular weight of 662.32 g/mol.

Molecular Properties

Compound NameCID 172928104
PubChem CID172928104
Molecular FormulaC28H28B2N6O8S2
Molecular Weight662.32 g/mol
Exact Mass662.16
IUPAC Name—
SMILES[B]OC(=O)[C@@H](CC)O/N=C(\C(=O)C[C@@H]1C(=O)N2CC(C(=O)O[B])(N3CCN(/N=C/c4ccc(C)cc4)C3=O)S[C@H]12)c1csc(C)n1
InChIInChI=1S/C28H28B2N6O8S2/c1-4-21(25(39)42-29)44-33-22(19-13-45-16(3)32-19)20(37)11-18-23(38)34-14-28(26(40)43-30,46-24(18)34)35-9-10-36(27(35)41)31-12-17-7-5-15(2)6-8-17/h5-8,12-13,18,21,24H,4,9-11,14H2,1-3H3/b31-12+,33-22-/t18-,21-,24-,28?/m1/s1
InChIKeyXNXCAVZUQITSPO-SHMLQJTFSA-N
XLogP1.47
TPSA160.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.32
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 172944247
CID 172944247
CID 172974876
CID 172974876
CID 172949742
CID 172949742
CID 172983261
CID 172983261
CID 172932791
CID 172932791
CID 172965976
CID 172965976
CID 172921115
CID 172921115
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
(3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 172941450
CID 172954197
CID 172954197
(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
(3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[carboxy(fluoro)methoxy]imino-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 172965881

Frequently Asked Questions

What is the IUPAC name of CID 172928104?
The IUPAC name of CID 172928104 (CID 172928104) is not available.
What is the SMILES notation for CID 172928104?
The canonical SMILES for CID 172928104 is [B]OC(=O)[C@@H](CC)O/N=C(\C(=O)C[C@@H]1C(=O)N2CC(C(=O)O[B])(N3CCN(/N=C/c4ccc(C)cc4)C3=O)S[C@H]12)c1csc(C)n1.
What is the InChIKey of CID 172928104?
The InChIKey is XNXCAVZUQITSPO-SHMLQJTFSA-N. The full InChI is InChI=1S/C28H28B2N6O8S2/c1-4-21(25(39)42-29)44-33-22(19-13-45-16(3)32-19)20(37)11-18-23(38)34-14-28(26(40)43-30,46-24(18)34)35-9-10-36(27(35)41)31-12-17-7-5-15(2)6-8-17/h5-8,12-13,18,21,24H,4,9-11,14H2,1-3H3/b31-12+,33-22-/t18-,21-,24-,28?/m1/s1.
What are the key properties of CID 172928104?
CID 172928104 has a molecular weight of 662.32 g/mol, XLogP of 1.47, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172928104 is sourced from PubChem (CID 172928104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).