(6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C55H49N5O7S2 — CID 57135418

About (6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57135418) has the molecular formula C55H49N5O7S2 and a molecular weight of 956.16 g/mol. Its IUPAC name is (6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57135418
• Molecular Formula: C55H49N5O7S2
• Molecular Weight: 956.16 g/mol
• Exact Mass: 955.31
• IUPAC Name: (6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC#CC=CC1=C(C(=O)O)N2C(=O)[C@](NC(=O)C(=NOCC(=O)OC(C)(C)C)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)(C(c3ccccc3)c3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C55H49N5O7S2/c1-5-6-12-27-39-35-68-51-55(50(65)60(51)47(39)49(63)64,45(37-23-13-7-14-24-37)38-25-15-8-16-26-38)57-48(62)46(59-66-34-44(61)67-53(2,3)4)43-36-69-52(56-43)58-54(40-28-17-9-18-29-40,41-30-19-10-20-31-41)42-32-21-11-22-33-42/h7-33,36,45,51H,34-35H2,1-4H3,(H,56,58)(H,57,62)(H,63,64)/t51-,55+/m0/s1
• InChIKey: VCSPMFYSKJGTBQ-XIVXZLSXSA-N
• XLogP: 9.13
• TPSA: 159.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.16
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57135418) is (6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC#CC=CC1=C(C(=O)O)N2C(=O)[C@](NC(=O)C(=NOCC(=O)OC(C)(C)C)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)(C(c3ccccc3)c3ccccc3)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VCSPMFYSKJGTBQ-XIVXZLSXSA-N. The full InChI is InChI=1S/C55H49N5O7S2/c1-5-6-12-27-39-35-68-51-55(50(65)60(51)47(39)49(63)64,45(37-23-13-7-14-24-37)38-25-15-8-16-26-38)57-48(62)46(59-66-34-44(61)67-53(2,3)4)43-36-69-52(56-43)58-54(40-28-17-9-18-29-40,41-30-19-10-20-31-41)42-32-21-11-22-33-42/h7-33,36,45,51H,34-35H2,1-4H3,(H,56,58)(H,57,62)(H,63,64)/t51-,55+/m0/s1.

What are the key properties of (6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 956.16 g/mol, XLogP of 9.13, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-benzhydryl-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-pent-1-en-3-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57135418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).