(4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid

C30H26N2O3S — CID 169303533

About (4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid

(4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid (PubChem CID 169303533) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is (4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid
• PubChem CID: 169303533
• Molecular Formula: C30H26N2O3S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.17
• IUPAC Name: (4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid
• SMILES: Nc1cccc([C@@H]2CC3(C(=O)O)C2Sc2c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n23)c1
• InChI: InChI=1S/C30H26N2O3S/c31-22-9-4-8-20(14-22)24-16-30(29(34)35)27(24)36-28-26(18-11-12-18)21(15-25(33)32(28)30)13-19-7-3-6-17-5-1-2-10-23(17)19/h1-10,14-15,18,24,27H,11-13,16,31H2,(H,34,35)/t24-,27?,30?/m0/s1
• InChIKey: ABMZAYCIESAXEB-LMRVFMMHSA-N
• XLogP: 5.49
• TPSA: 85.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid?

The IUPAC name of (4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid (CID 169303533) is (4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid.

What is the SMILES notation for (4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid?

The canonical SMILES for (4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid is Nc1cccc([C@@H]2CC3(C(=O)O)C2Sc2c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n23)c1.

What is the InChIKey of (4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid?

The InChIKey is ABMZAYCIESAXEB-LMRVFMMHSA-N. The full InChI is InChI=1S/C30H26N2O3S/c31-22-9-4-8-20(14-22)24-16-30(29(34)35)27(24)36-28-26(18-11-12-18)21(15-25(33)32(28)30)13-19-7-3-6-17-5-1-2-10-23(17)19/h1-10,14-15,18,24,27H,11-13,16,31H2,(H,34,35)/t24-,27?,30?/m0/s1.

What are the key properties of (4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid?

(4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid has a molecular weight of 494.62 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(3-aminophenyl)-8-cyclopropyl-9-(naphthalen-1-ylmethyl)-11-oxo-6-thia-1-azatricyclo[5.4.0.02,5]undeca-7,9-diene-2-carboxylic acid is sourced from PubChem (CID 169303533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).