(2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C45H49N5O15S — CID 166789533

About (2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 166789533) has the molecular formula C45H49N5O15S and a molecular weight of 931.97 g/mol. Its IUPAC name is (2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 166789533
• Molecular Formula: C45H49N5O15S
• Molecular Weight: 931.97 g/mol
• Exact Mass: 931.29
• IUPAC Name: (2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)N[C@@H](C(=O)NC[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O
• InChI: InChI=1S/C45H49N5O15S/c1-24(51)62-32-18-12-16-29(36(32)64-26(3)53)39(56)46-20-10-11-21-49(41(58)30-17-13-19-33(63-25(2)52)37(30)65-27(4)54)23-34(55)48-35(28-14-8-7-9-15-28)40(57)47-22-31-42(59)50-38(44(60)61)45(5,6)66-43(31)50/h7-9,12-19,31,35,38,43H,10-11,20-23H2,1-6H3,(H,46,56)(H,47,57)(H,48,55)(H,60,61)/t31-,35-,38+,43+/m1/s1
• InChIKey: ZMWVNTLQBCGEDZ-JBFGQBSSSA-N
• XLogP: 2.78
• TPSA: 270.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.97
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 166789533) is (2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)N[C@@H](C(=O)NC[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O.

What is the InChIKey of (2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is ZMWVNTLQBCGEDZ-JBFGQBSSSA-N. The full InChI is InChI=1S/C45H49N5O15S/c1-24(51)62-32-18-12-16-29(36(32)64-26(3)53)39(56)46-20-10-11-21-49(41(58)30-17-13-19-33(63-25(2)52)37(30)65-27(4)54)23-34(55)48-35(28-14-8-7-9-15-28)40(57)47-22-31-42(59)50-38(44(60)61)45(5,6)66-43(31)50/h7-9,12-19,31,35,38,43H,10-11,20-23H2,1-6H3,(H,46,56)(H,47,57)(H,48,55)(H,60,61)/t31-,35-,38+,43+/m1/s1.

What are the key properties of (2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 931.97 g/mol, XLogP of 2.78, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,6R)-6-[[[(2R)-2-[[2-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]acetyl]amino]-2-phenylacetyl]amino]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 166789533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).