bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid

C28H27Cl2N3O5 — CID 175427107

About bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid

bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid (PubChem CID 175427107) has the molecular formula C28H27Cl2N3O5 and a molecular weight of 556.45 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
• PubChem CID: 175427107
• Molecular Formula: C28H27Cl2N3O5
• Molecular Weight: 556.45 g/mol
• Exact Mass: 555.13
• IUPAC Name: bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
• SMILES: CCON(C(=O)c1c(Cl)cccc1Cl)C(CNC(=O)N[C@@H]1CCc2ccccc21)C(=O)O.c1cc2ccc1-2
• InChI: InChI=1S/C22H23Cl2N3O5.C6H4/c1-2-32-27(20(28)19-15(23)8-5-9-16(19)24)18(21(29)30)12-25-22(31)26-17-11-10-13-6-3-4-7-14(13)17;1-2-6-4-3-5(1)6/h3-9,17-18H,2,10-12H2,1H3,(H,29,30)(H2,25,26,31);1-4H/t17-,18?;/m1./s1
• InChIKey: IMHPSEXFGSEWMD-XRVQSCEISA-N
• XLogP: 5.49
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.45
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?

The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid (CID 175427107) is bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid.

What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?

The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid is CCON(C(=O)c1c(Cl)cccc1Cl)C(CNC(=O)N[C@@H]1CCc2ccccc21)C(=O)O.c1cc2ccc1-2.

What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?

The InChIKey is IMHPSEXFGSEWMD-XRVQSCEISA-N. The full InChI is InChI=1S/C22H23Cl2N3O5.C6H4/c1-2-32-27(20(28)19-15(23)8-5-9-16(19)24)18(21(29)30)12-25-22(31)26-17-11-10-13-6-3-4-7-14(13)17;1-2-6-4-3-5(1)6/h3-9,17-18H,2,10-12H2,1H3,(H,29,30)(H2,25,26,31);1-4H/t17-,18?;/m1./s1.

What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?

bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid has a molecular weight of 556.45 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 175427107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).