2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid

C26H27N7O6 — CID 20671981

About 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid

2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid (PubChem CID 20671981) has the molecular formula C26H27N7O6 and a molecular weight of 533.55 g/mol. Its IUPAC name is 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid
• PubChem CID: 20671981
• Molecular Formula: C26H27N7O6
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.20
• IUPAC Name: 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(C(=O)N(C)[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3nn(CC(=O)O)cc3C2)cc1
• InChI: InChI=1S/C26H27N7O6/c1-30(25(36)18-6-4-17(5-7-18)24(27)28)22(12-16-2-8-20(9-3-16)33(38)39)26(37)31-11-10-21-19(13-31)14-32(29-21)15-23(34)35/h2-9,14,22H,10-13,15H2,1H3,(H3,27,28)(H,34,35)/t22-/m0/s1
• InChIKey: YYRMSKPIQBBMMF-QFIPXVFZSA-N
• XLogP: 1.43
• TPSA: 188.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid?

The IUPAC name of 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid (CID 20671981) is 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid?

The canonical SMILES for 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)N(C)[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3nn(CC(=O)O)cc3C2)cc1.

What is the InChIKey of 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid?

The InChIKey is YYRMSKPIQBBMMF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N7O6/c1-30(25(36)18-6-4-17(5-7-18)24(27)28)22(12-16-2-8-20(9-3-16)33(38)39)26(37)31-11-10-21-19(13-31)14-32(29-21)15-23(34)35/h2-9,14,22H,10-13,15H2,1H3,(H3,27,28)(H,34,35)/t22-/m0/s1.

What are the key properties of 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid?

2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid has a molecular weight of 533.55 g/mol, XLogP of 1.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetic acid is sourced from PubChem (CID 20671981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).