CID 172945692

C31H30B2Cl3N5O10S2 — CID 172945692

IUPAC—
SMILES[B]OC(=O)C1=C(CCl)CS[C@@H]2[C@H](CC(=O)/C(=N\OC(CNC(=O)c3ccc(C)c(C)c3Cl)C(=O)O[B])c3nc(NC(=O)OC(C)(C)C)sc3Cl)C(=O)N12
InChIInChI=1S/C31H30B2Cl3N5O10S2/c1-12-6-7-15(19(35)13(12)2)24(43)37-10-18(27(45)49-32)51-40-20(21-23(36)53-29(38-21)39-30(47)48-31(3,4)5)17(42)8-16-25(44)41-22(28(46)50-33)14(9-34)11-52-26(16)41/h6-7,16,18,26H,8-11H2,1-5H3,(H,37,43)(H,38,39,47)/b40-20+/t16-,18?,26-/m1/s1
InChIKeyVNEQOSYXSFYWOI-BBMOEWKDSA-N
MW824.72 g/mol
LogP4.17
Rot. Bonds13

About CID 172945692

CID 172945692 (PubChem CID 172945692) has the molecular formula C31H30B2Cl3N5O10S2 and a molecular weight of 824.72 g/mol.

Molecular Properties

Compound NameCID 172945692
PubChem CID172945692
Molecular FormulaC31H30B2Cl3N5O10S2
Molecular Weight824.72 g/mol
Exact Mass823.07
IUPAC Name—
SMILES[B]OC(=O)C1=C(CCl)CS[C@@H]2[C@H](CC(=O)/C(=N\OC(CNC(=O)c3ccc(C)c(C)c3Cl)C(=O)O[B])c3nc(NC(=O)OC(C)(C)C)sc3Cl)C(=O)N12
InChIInChI=1S/C31H30B2Cl3N5O10S2/c1-12-6-7-15(19(35)13(12)2)24(43)37-10-18(27(45)49-32)51-40-20(21-23(36)53-29(38-21)39-30(47)48-31(3,4)5)17(42)8-16-25(44)41-22(28(46)50-33)14(9-34)11-52-26(16)41/h6-7,16,18,26H,8-11H2,1-5H3,(H,37,43)(H,38,39,47)/b40-20+/t16-,18?,26-/m1/s1
InChIKeyVNEQOSYXSFYWOI-BBMOEWKDSA-N
XLogP4.17
TPSA191.89 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.72
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 59731644
CID 59731644
CID 59731807
CID 59731807
CID 59731568
CID 59731568
(4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 59731739
(4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172959494
(4-methoxyphenyl)methyl 7-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 59731577
(4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11125169
(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172919195
(6R,7R)-7-[[(2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87873561
CID 59731695
CID 59731695
(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 25148451
(4-methoxyphenyl)methyl 7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 142663725

Frequently Asked Questions

What is the IUPAC name of CID 172945692?
The IUPAC name of CID 172945692 (CID 172945692) is not available.
What is the SMILES notation for CID 172945692?
The canonical SMILES for CID 172945692 is [B]OC(=O)C1=C(CCl)CS[C@@H]2[C@H](CC(=O)/C(=N\OC(CNC(=O)c3ccc(C)c(C)c3Cl)C(=O)O[B])c3nc(NC(=O)OC(C)(C)C)sc3Cl)C(=O)N12.
What is the InChIKey of CID 172945692?
The InChIKey is VNEQOSYXSFYWOI-BBMOEWKDSA-N. The full InChI is InChI=1S/C31H30B2Cl3N5O10S2/c1-12-6-7-15(19(35)13(12)2)24(43)37-10-18(27(45)49-32)51-40-20(21-23(36)53-29(38-21)39-30(47)48-31(3,4)5)17(42)8-16-25(44)41-22(28(46)50-33)14(9-34)11-52-26(16)41/h6-7,16,18,26H,8-11H2,1-5H3,(H,37,43)(H,38,39,47)/b40-20+/t16-,18?,26-/m1/s1.
What are the key properties of CID 172945692?
CID 172945692 has a molecular weight of 824.72 g/mol, XLogP of 4.17, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172945692 is sourced from PubChem (CID 172945692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).