benzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C50H41N5O5S3 — CID 131717938

IUPACbenzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=C(SC(Sc2cn[nH]n2)C(c2ccccc2)(c2ccccc2)c2ccccc2)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12
InChIInChI=1S/C50H41N5O5S3/c56-43(33-19-7-1-8-20-33)45(57)52-41-46(58)55-42(48(59)60-44(34-21-9-2-10-22-34)35-23-11-3-12-24-35)39(32-61-47(41)55)62-49(63-40-31-51-54-53-40)50(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-31,41,43-44,47,49,56H,32H2,(H,52,57)(H,51,53,54)/t41-,43-,47-,49?/m1/s1
InChIKeyJGAIFCDGOHSWCM-DOPPSWJZSA-N
MW888.11 g/mol
LogP8.67
Rot. Bonds15

About benzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131717938) has the molecular formula C50H41N5O5S3 and a molecular weight of 888.11 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID131717938
Molecular FormulaC50H41N5O5S3
Molecular Weight888.11 g/mol
Exact Mass887.23
IUPAC Namebenzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=C(SC(Sc2cn[nH]n2)C(c2ccccc2)(c2ccccc2)c2ccccc2)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12
InChIInChI=1S/C50H41N5O5S3/c56-43(33-19-7-1-8-20-33)45(57)52-41-46(58)55-42(48(59)60-44(34-21-9-2-10-22-34)35-23-11-3-12-24-35)39(32-61-47(41)55)62-49(63-40-31-51-54-53-40)50(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-31,41,43-44,47,49,56H,32H2,(H,52,57)(H,51,53,54)/t41-,43-,47-,49?/m1/s1
InChIKeyJGAIFCDGOHSWCM-DOPPSWJZSA-N
XLogP8.67
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.11
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18651947
benzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131718696
benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11050394
benzhydryl (6R)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70487404
benzhydryl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67687201
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139756706
benzhydryl (6R)-3-[(E)-2-chloroethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88686871
benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22392871
benzhydryl (6R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70147912
(6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-(1H-pyrazol-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
CID 139830518
benzhydryl (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139756713
benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54517534

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131717938) is benzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)C1=C(SC(Sc2cn[nH]n2)C(c2ccccc2)(c2ccccc2)c2ccccc2)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12.
What is the InChIKey of benzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is JGAIFCDGOHSWCM-DOPPSWJZSA-N. The full InChI is InChI=1S/C50H41N5O5S3/c56-43(33-19-7-1-8-20-33)45(57)52-41-46(58)55-42(48(59)60-44(34-21-9-2-10-22-34)35-23-11-3-12-24-35)39(32-61-47(41)55)62-49(63-40-31-51-54-53-40)50(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-31,41,43-44,47,49,56H,32H2,(H,52,57)(H,51,53,54)/t41-,43-,47-,49?/m1/s1.
What are the key properties of benzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 888.11 g/mol, XLogP of 8.67, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(2H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131717938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).