(6R,7S)-7-[[(2R)-2-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H32ClN5O7 — CID 10076231

About (6R,7S)-7-[[(2R)-2-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[(2R)-2-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10076231) has the molecular formula C25H32ClN5O7 and a molecular weight of 550.01 g/mol. Its IUPAC name is (6R,7S)-7-[[(2R)-2-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[(2R)-2-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10076231
• Molecular Formula: C25H32ClN5O7
• Molecular Weight: 550.01 g/mol
• Exact Mass: 549.20
• IUPAC Name: (6R,7S)-7-[[(2R)-2-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCCCCCN(O)C(=O)CCC(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1
• InChI: InChI=1S/C25H32ClN5O7/c26-16-9-10-17-21(24(35)31(17)22(16)25(36)37)29-23(34)20(15-7-3-1-4-8-15)28-18(32)11-12-19(33)30(38)14-6-2-5-13-27/h1,3-4,7-8,17,20-21,38H,2,5-6,9-14,27H2,(H,28,32)(H,29,34)(H,36,37)/t17-,20-,21+/m1/s1
• InChIKey: WPZKSIIBYWENMV-UIFIKXQLSA-N
• XLogP: 1.00
• TPSA: 182.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.01
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[(2R)-2-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[(2R)-2-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10076231) is (6R,7S)-7-[[(2R)-2-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7S)-7-[[(2R)-2-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCCCCCN(O)C(=O)CCC(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.

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

The InChIKey is WPZKSIIBYWENMV-UIFIKXQLSA-N. The full InChI is InChI=1S/C25H32ClN5O7/c26-16-9-10-17-21(24(35)31(17)22(16)25(36)37)29-23(34)20(15-7-3-1-4-8-15)28-18(32)11-12-19(33)30(38)14-6-2-5-13-27/h1,3-4,7-8,17,20-21,38H,2,5-6,9-14,27H2,(H,28,32)(H,29,34)(H,36,37)/t17-,20-,21+/m1/s1.

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

(6R,7S)-7-[[(2R)-2-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 550.01 g/mol, XLogP of 1.00, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(2R)-2-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10076231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).