(6S,7R)-3-(2-amino-2-oxoethyl)sulfanyl-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C48H40N6O8S3 — CID 56622553

About (6S,7R)-3-(2-amino-2-oxoethyl)sulfanyl-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(2-amino-2-oxoethyl)sulfanyl-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56622553) has the molecular formula C48H40N6O8S3 and a molecular weight of 925.08 g/mol. Its IUPAC name is (6S,7R)-3-(2-amino-2-oxoethyl)sulfanyl-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-(2-amino-2-oxoethyl)sulfanyl-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 56622553
• Molecular Formula: C48H40N6O8S3
• Molecular Weight: 925.08 g/mol
• Exact Mass: 924.21
• IUPAC Name: (6S,7R)-3-(2-amino-2-oxoethyl)sulfanyl-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)CSC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)OC(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@@H]2SC1
• InChI: InChI=1S/C48H40N6O8S3/c49-37(55)29-63-36-28-64-45-40(44(58)54(45)41(36)46(59)60)51-43(57)39(53-61-26-38(56)62-42(30-16-6-1-7-17-30)31-18-8-2-9-19-31)35-27-65-47(50-35)52-48(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,27,40,42,45H,26,28-29H2,(H2,49,55)(H,50,52)(H,51,57)(H,59,60)/t40-,45+/m1/s1
• InChIKey: WIHXWUGUHTZQBI-WGIUJTAOSA-N
• XLogP: 6.52
• TPSA: 202.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.08
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-3-(2-amino-2-oxoethyl)sulfanyl-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56622553) is (6S,7R)-3-(2-amino-2-oxoethyl)sulfanyl-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-3-(2-amino-2-oxoethyl)sulfanyl-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)CSC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)OC(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@@H]2SC1.

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

The InChIKey is WIHXWUGUHTZQBI-WGIUJTAOSA-N. The full InChI is InChI=1S/C48H40N6O8S3/c49-37(55)29-63-36-28-64-45-40(44(58)54(45)41(36)46(59)60)51-43(57)39(53-61-26-38(56)62-42(30-16-6-1-7-17-30)31-18-8-2-9-19-31)35-27-65-47(50-35)52-48(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,27,40,42,45H,26,28-29H2,(H2,49,55)(H,50,52)(H,51,57)(H,59,60)/t40-,45+/m1/s1.

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

(6S,7R)-3-(2-amino-2-oxoethyl)sulfanyl-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 925.08 g/mol, XLogP of 6.52, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(2-amino-2-oxoethyl)sulfanyl-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56622553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).