7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid;ethane;2-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C33H47N5O4 — CID 143318958

About 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid;ethane;2-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile

7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid;ethane;2-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 143318958) has the molecular formula C33H47N5O4 and a molecular weight of 577.77 g/mol. Its IUPAC name is 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid;ethane;2-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid;ethane;2-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• PubChem CID: 143318958
• Molecular Formula: C33H47N5O4
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.36
• IUPAC Name: 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid;ethane;2-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
• SMILES: C=C(N)/C(C)=C/C1=C(C)C(C[C@@H](C)NCC=O)(C(=O)O)c2ccc(C(N)=O)cc2CC1.CC.CN1C(C#N)CC2CC21
• InChI: InChI=1S/C24H31N3O4.C7H10N2.C2H6/c1-14(17(4)25)11-18-5-6-19-12-20(22(26)29)7-8-21(19)24(16(18)3,23(30)31)13-15(2)27-9-10-28;1-9-6(4-8)2-5-3-7(5)9;1-2/h7-8,10-12,15,27H,4-6,9,13,25H2,1-3H3,(H2,26,29)(H,30,31);5-7H,2-3H2,1H3;1-2H3/b14-11+;;/t15-,24?;;/m1../s1
• InChIKey: JBPXRDXRGAECLN-GYPOQXDLSA-N
• XLogP: 3.99
• TPSA: 162.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid;ethane;2-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The IUPAC name of 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid;ethane;2-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 143318958) is 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid;ethane;2-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

What is the SMILES notation for 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid;ethane;2-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The canonical SMILES for 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid;ethane;2-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C=C(N)/C(C)=C/C1=C(C)C(C[C@@H](C)NCC=O)(C(=O)O)c2ccc(C(N)=O)cc2CC1.CC.CN1C(C#N)CC2CC21.

What is the InChIKey of 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid;ethane;2-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

The InChIKey is JBPXRDXRGAECLN-GYPOQXDLSA-N. The full InChI is InChI=1S/C24H31N3O4.C7H10N2.C2H6/c1-14(17(4)25)11-18-5-6-19-12-20(22(26)29)7-8-21(19)24(16(18)3,23(30)31)13-15(2)27-9-10-28;1-9-6(4-8)2-5-3-7(5)9;1-2/h7-8,10-12,15,27H,4-6,9,13,25H2,1-3H3,(H2,26,29)(H,30,31);5-7H,2-3H2,1H3;1-2H3/b14-11+;;/t15-,24?;;/m1../s1.

What are the key properties of 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid;ethane;2-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?

7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid;ethane;2-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 577.77 g/mol, XLogP of 3.99, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid;ethane;2-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 143318958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).