(2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C26H29N7O6S — CID 139696376

About (2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 139696376) has the molecular formula C26H29N7O6S and a molecular weight of 567.63 g/mol. Its IUPAC name is (2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 139696376
• Molecular Formula: C26H29N7O6S
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.19
• IUPAC Name: (2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
• SMILES: [H]/N=C(\N)c1cccc(CN2CCCn3nc(C(=O)NC[C@H](NS(=O)(=O)c4ccc(C)cc4)C(=O)O)cc3C2=O)c1
• InChI: InChI=1S/C26H29N7O6S/c1-16-6-8-19(9-7-16)40(38,39)31-21(26(36)37)14-29-24(34)20-13-22-25(35)32(10-3-11-33(22)30-20)15-17-4-2-5-18(12-17)23(27)28/h2,4-9,12-13,21,31H,3,10-11,14-15H2,1H3,(H3,27,28)(H,29,34)(H,36,37)/t21-/m0/s1
• InChIKey: RTISICVZMLGNJF-NRFANRHFSA-N
• XLogP: 0.68
• TPSA: 200.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 (2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 139696376) is (2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid is [H]/N=C(\N)c1cccc(CN2CCCn3nc(C(=O)NC[C@H](NS(=O)(=O)c4ccc(C)cc4)C(=O)O)cc3C2=O)c1.

What is the InChIKey of (2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?

The InChIKey is RTISICVZMLGNJF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N7O6S/c1-16-6-8-19(9-7-16)40(38,39)31-21(26(36)37)14-29-24(34)20-13-22-25(35)32(10-3-11-33(22)30-20)15-17-4-2-5-18(12-17)23(27)28/h2,4-9,12-13,21,31H,3,10-11,14-15H2,1H3,(H3,27,28)(H,29,34)(H,36,37)/t21-/m0/s1.

What are the key properties of (2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?

(2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 567.63 g/mol, XLogP of 0.68, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[5-[(3-carbamimidoylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 139696376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).