benzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C79H72N6O11S3 — CID 54018528

IUPACbenzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COc2cnc(C(OC(c3ccccc3)c3ccccc3)SC3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c5csc(NC(c6ccccc6)(c6ccccc6)c6ccccc6)n5)[C@@H]4SC3)cc2O)cc1
InChIInChI=1S/C79H72N6O11S3/c1-77(2,3)95-75(90)78(4,5)96-84-65(61-49-98-76(81-61)83-79(56-36-22-11-23-37-56,57-38-24-12-25-39-57)58-40-26-13-27-41-58)70(87)82-66-71(88)85-67(73(89)93-68(52-28-14-7-15-29-52)53-30-16-8-17-31-53)64(50-97-72(66)85)99-74(94-69(54-32-18-9-19-33-54)55-34-20-10-21-35-55)60-46-62(86)63(47-80-60)92-48-51-42-44-59(91-6)45-43-51/h7-47,49,66,68-69,72,74H,48,50H2,1-6H3,(H,80,86)(H,81,83)(H,82,87)/t66?,72-,74?/m0/s1
InChIKeyKXHLHYMRSPGYIF-YZZWLNAFSA-N
MW1377.68 g/mol
LogP15.26
Rot. Bonds26

About benzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54018528) has the molecular formula C79H72N6O11S3 and a molecular weight of 1377.68 g/mol. Its IUPAC name is benzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54018528
Molecular FormulaC79H72N6O11S3
Molecular Weight1377.68 g/mol
Exact Mass1376.44
IUPAC Namebenzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COc2cnc(C(OC(c3ccccc3)c3ccccc3)SC3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c5csc(NC(c6ccccc6)(c6ccccc6)c6ccccc6)n5)[C@@H]4SC3)cc2O)cc1
InChIInChI=1S/C79H72N6O11S3/c1-77(2,3)95-75(90)78(4,5)96-84-65(61-49-98-76(81-61)83-79(56-36-22-11-23-37-56,57-38-24-12-25-39-57)58-40-26-13-27-41-58)70(87)82-66-71(88)85-67(73(89)93-68(52-28-14-7-15-29-52)53-30-16-8-17-31-53)64(50-97-72(66)85)99-74(94-69(54-32-18-9-19-33-54)55-34-20-10-21-35-55)60-46-62(86)63(47-80-60)92-48-51-42-44-59(91-6)45-43-51/h7-47,49,66,68-69,72,74H,48,50H2,1-6H3,(H,80,86)(H,81,83)(H,82,87)/t66?,72-,74?/m0/s1
InChIKeyKXHLHYMRSPGYIF-YZZWLNAFSA-N
XLogP15.26
TPSA209.33 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.68
LogP ≤ 515.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54018528) is benzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COc2cnc(C(OC(c3ccccc3)c3ccccc3)SC3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c5csc(NC(c6ccccc6)(c6ccccc6)c6ccccc6)n5)[C@@H]4SC3)cc2O)cc1.
What is the InChIKey of benzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is KXHLHYMRSPGYIF-YZZWLNAFSA-N. The full InChI is InChI=1S/C79H72N6O11S3/c1-77(2,3)95-75(90)78(4,5)96-84-65(61-49-98-76(81-61)83-79(56-36-22-11-23-37-56,57-38-24-12-25-39-57)58-40-26-13-27-41-58)70(87)82-66-71(88)85-67(73(89)93-68(52-28-14-7-15-29-52)53-30-16-8-17-31-53)64(50-97-72(66)85)99-74(94-69(54-32-18-9-19-33-54)55-34-20-10-21-35-55)60-46-62(86)63(47-80-60)92-48-51-42-44-59(91-6)45-43-51/h7-47,49,66,68-69,72,74H,48,50H2,1-6H3,(H,80,86)(H,81,83)(H,82,87)/t66?,72-,74?/m0/s1.
What are the key properties of benzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1377.68 g/mol, XLogP of 15.26, 26 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S)-3-[benzhydryloxy-[4-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]sulfanyl-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54018528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).