CID 172932791

C26H35BN6O7S2 — CID 172932791

IUPAC—
SMILES[B]OC(=O)[C@@]1(N2C[C@H](C)N(N)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)CCCCC)c3csc(C)n3)[C@H]2S1
InChIInChI=1S/C26H35BN6O7S2/c1-6-7-8-9-19(35)25(4,5)40-30-20(17-12-41-15(3)29-17)18(34)10-16-21(36)31-13-26(23(37)39-27,42-22(16)31)32-11-14(2)33(28)24(32)38/h12,14,16,22H,6-11,13,28H2,1-5H3/b30-20-/t14-,16+,22+,26+/m0/s1
InChIKeyLYWHUUVKABDKCX-XAGCWIHFSA-N
MW618.55 g/mol
LogP1.91
Rot. Bonds13

About CID 172932791

CID 172932791 (PubChem CID 172932791) has the molecular formula C26H35BN6O7S2 and a molecular weight of 618.55 g/mol.

Molecular Properties

Compound NameCID 172932791
PubChem CID172932791
Molecular FormulaC26H35BN6O7S2
Molecular Weight618.55 g/mol
Exact Mass618.21
IUPAC Name—
SMILES[B]OC(=O)[C@@]1(N2C[C@H](C)N(N)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)CCCCC)c3csc(C)n3)[C@H]2S1
InChIInChI=1S/C26H35BN6O7S2/c1-6-7-8-9-19(35)25(4,5)40-30-20(17-12-41-15(3)29-17)18(34)10-16-21(36)31-13-26(23(37)39-27,42-22(16)31)32-11-14(2)33(28)24(32)38/h12,14,16,22H,6-11,13,28H2,1-5H3/b30-20-/t14-,16+,22+,26+/m0/s1
InChIKeyLYWHUUVKABDKCX-XAGCWIHFSA-N
XLogP1.91
TPSA164.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.55
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

CID 172921115
CID 172921115
CID 172932783
CID 172932783
CID 172974876
CID 172974876
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 172928104
CID 172928104
CID 172944247
CID 172944247
CID 172949563
CID 172949563
CID 172949742
CID 172949742
CID 172955260
CID 172955260
CID 172954197
CID 172954197
(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
(3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[(4-chloro-6,7-dihydroxyquinoline-3-carbonyl)amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 172964898

Frequently Asked Questions

What is the IUPAC name of CID 172932791?
The IUPAC name of CID 172932791 (CID 172932791) is not available.
What is the SMILES notation for CID 172932791?
The canonical SMILES for CID 172932791 is [B]OC(=O)[C@@]1(N2C[C@H](C)N(N)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)CCCCC)c3csc(C)n3)[C@H]2S1.
What is the InChIKey of CID 172932791?
The InChIKey is LYWHUUVKABDKCX-XAGCWIHFSA-N. The full InChI is InChI=1S/C26H35BN6O7S2/c1-6-7-8-9-19(35)25(4,5)40-30-20(17-12-41-15(3)29-17)18(34)10-16-21(36)31-13-26(23(37)39-27,42-22(16)31)32-11-14(2)33(28)24(32)38/h12,14,16,22H,6-11,13,28H2,1-5H3/b30-20-/t14-,16+,22+,26+/m0/s1.
What are the key properties of CID 172932791?
CID 172932791 has a molecular weight of 618.55 g/mol, XLogP of 1.91, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172932791 is sourced from PubChem (CID 172932791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).