(4S)-3-[[5-[2-[1,4-dimethyl-4-[2-(methylamino)ethyl]piperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C33H47N5O4+2 — CID 59968879

About (4S)-3-[[5-[2-[1,4-dimethyl-4-[2-(methylamino)ethyl]piperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S)-3-[[5-[2-[1,4-dimethyl-4-[2-(methylamino)ethyl]piperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 59968879) has the molecular formula C33H47N5O4+2 and a molecular weight of 577.77 g/mol. Its IUPAC name is (4S)-3-[[5-[2-[1,4-dimethyl-4-[2-(methylamino)ethyl]piperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-3-[[5-[2-[1,4-dimethyl-4-[2-(methylamino)ethyl]piperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 59968879
• Molecular Formula: C33H47N5O4+2
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.36
• IUPAC Name: (4S)-3-[[5-[2-[1,4-dimethyl-4-[2-(methylamino)ethyl]piperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CNCC[N+]1(C)CC[N+](C)(CCc2ccc3c4c(cccc24)N(CC2=C(C(=O)O)N4C(=O)C(C(C)O)C4[C@H]2C)C3)CC1
• InChI: InChI=1S/C33H46N5O4/c1-21-26(31(33(41)42)36-30(21)28(22(2)39)32(36)40)20-35-19-24-10-9-23(25-7-6-8-27(35)29(24)25)11-13-37(4)15-17-38(5,18-16-37)14-12-34-3/h6-10,21-22,28,30,34,39H,11-20H2,1-5H3/q+1/p+1/t21-,22?,28?,30?,37?,38?/m0/s1
• InChIKey: ZGJGFDIEBWRMAZ-VJMCBCNUSA-O
• XLogP: 2.02
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[5-[2-[1,4-dimethyl-4-[2-(methylamino)ethyl]piperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S)-3-[[5-[2-[1,4-dimethyl-4-[2-(methylamino)ethyl]piperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 59968879) is (4S)-3-[[5-[2-[1,4-dimethyl-4-[2-(methylamino)ethyl]piperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S)-3-[[5-[2-[1,4-dimethyl-4-[2-(methylamino)ethyl]piperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S)-3-[[5-[2-[1,4-dimethyl-4-[2-(methylamino)ethyl]piperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNCC[N+]1(C)CC[N+](C)(CCc2ccc3c4c(cccc24)N(CC2=C(C(=O)O)N4C(=O)C(C(C)O)C4[C@H]2C)C3)CC1.

What is the InChIKey of (4S)-3-[[5-[2-[1,4-dimethyl-4-[2-(methylamino)ethyl]piperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is ZGJGFDIEBWRMAZ-VJMCBCNUSA-O. The full InChI is InChI=1S/C33H46N5O4/c1-21-26(31(33(41)42)36-30(21)28(22(2)39)32(36)40)20-35-19-24-10-9-23(25-7-6-8-27(35)29(24)25)11-13-37(4)15-17-38(5,18-16-37)14-12-34-3/h6-10,21-22,28,30,34,39H,11-20H2,1-5H3/q+1/p+1/t21-,22?,28?,30?,37?,38?/m0/s1.

What are the key properties of (4S)-3-[[5-[2-[1,4-dimethyl-4-[2-(methylamino)ethyl]piperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S)-3-[[5-[2-[1,4-dimethyl-4-[2-(methylamino)ethyl]piperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 577.77 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[[5-[2-[1,4-dimethyl-4-[2-(methylamino)ethyl]piperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 59968879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).