2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid

C19H19N5O4 — CID 70140451

About 2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid

2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 70140451) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
• PubChem CID: 70140451
• Molecular Formula: C19H19N5O4
• Molecular Weight: 381.39 g/mol
• Exact Mass: 381.14
• IUPAC Name: 2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(C(=O)Nc2cccc3c2N[C@@H](CC(=O)O)C(=O)NC3)cc1
• InChI: InChI=1S/C19H19N5O4/c20-17(21)10-4-6-11(7-5-10)18(27)24-13-3-1-2-12-9-22-19(28)14(8-15(25)26)23-16(12)13/h1-7,14,23H,8-9H2,(H3,20,21)(H,22,28)(H,24,27)(H,25,26)/t14-/m0/s1
• InChIKey: ZGEODCWBUJDTFK-AWEZNQCLSA-N
• XLogP: 1.11
• TPSA: 157.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.39
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?

The IUPAC name of 2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid (CID 70140451) is 2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?

The canonical SMILES for 2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)Nc2cccc3c2N[C@@H](CC(=O)O)C(=O)NC3)cc1.

What is the InChIKey of 2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?

The InChIKey is ZGEODCWBUJDTFK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N5O4/c20-17(21)10-4-6-11(7-5-10)18(27)24-13-3-1-2-12-9-22-19(28)14(8-15(25)26)23-16(12)13/h1-7,14,23H,8-9H2,(H3,20,21)(H,22,28)(H,24,27)(H,25,26)/t14-/m0/s1.

What are the key properties of 2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?

2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 381.39 g/mol, XLogP of 1.11, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-9-[(4-carbamimidoylbenzoyl)amino]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 70140451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).