(6R,7S)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C45H45ClN4O15 — CID 153209421

About (6R,7S)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 153209421) has the molecular formula C45H45ClN4O15 and a molecular weight of 917.32 g/mol. Its IUPAC name is (6R,7S)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 153209421
• Molecular Formula: C45H45ClN4O15
• Molecular Weight: 917.32 g/mol
• Exact Mass: 916.26
• IUPAC Name: (6R,7S)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)C[C@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CC[C@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O
• InChI: InChI=1S/C45H45ClN4O15/c1-24(51)62-35-16-10-14-30(39(35)64-26(3)53)41(56)47-20-8-9-21-49(43(58)31-15-11-17-36(63-25(2)52)40(31)65-27(4)54)23-29(55)22-32(28-12-6-5-7-13-28)42(57)48-37-34-19-18-33(46)38(45(60)61)50(34)44(37)59/h5-7,10-17,32,34,37H,8-9,18-23H2,1-4H3,(H,47,56)(H,48,57)(H,60,61)/t32-,34+,37-/m0/s1
• InChIKey: WLMGJJRWNKBGCZ-KOLSLRSOSA-N
• XLogP: 3.81
• TPSA: 258.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.32
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 (6R,7S)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 153209421) is (6R,7S)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)C[C@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CC[C@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O.

What is the InChIKey of (6R,7S)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WLMGJJRWNKBGCZ-KOLSLRSOSA-N. The full InChI is InChI=1S/C45H45ClN4O15/c1-24(51)62-35-16-10-14-30(39(35)64-26(3)53)41(56)47-20-8-9-21-49(43(58)31-15-11-17-36(63-25(2)52)40(31)65-27(4)54)23-29(55)22-32(28-12-6-5-7-13-28)42(57)48-37-34-19-18-33(46)38(45(60)61)50(34)44(37)59/h5-7,10-17,32,34,37H,8-9,18-23H2,1-4H3,(H,47,56)(H,48,57)(H,60,61)/t32-,34+,37-/m0/s1.

What are the key properties of (6R,7S)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 917.32 g/mol, XLogP of 3.81, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-chloro-7-[[(2S)-5-[(2,3-diacetyloxybenzoyl)-[4-[(2,3-diacetyloxybenzoyl)amino]butyl]amino]-4-oxo-2-phenylpentanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 153209421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).