ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate

C27H29N7O6 — CID 20671991

About ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate

ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate (PubChem CID 20671991) has the molecular formula C27H29N7O6 and a molecular weight of 547.57 g/mol. Its IUPAC name is ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate
• PubChem CID: 20671991
• Molecular Formula: C27H29N7O6
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.22
• IUPAC Name: ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate
• SMILES: [H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3c(cnn3CC(=O)OCC)C2)cc1
• InChI: InChI=1S/C27H29N7O6/c1-2-40-24(35)16-33-23-11-12-32(15-20(23)14-30-33)27(37)22(13-17-3-9-21(10-4-17)34(38)39)31-26(36)19-7-5-18(6-8-19)25(28)29/h3-10,14,22H,2,11-13,15-16H2,1H3,(H3,28,29)(H,31,36)/t22-/m0/s1
• InChIKey: NXXREPWBPLNHKC-QFIPXVFZSA-N
• XLogP: 1.56
• TPSA: 186.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate?

The IUPAC name of ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate (CID 20671991) is ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate?

The canonical SMILES for ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate is [H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3c(cnn3CC(=O)OCC)C2)cc1.

What is the InChIKey of ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate?

The InChIKey is NXXREPWBPLNHKC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29N7O6/c1-2-40-24(35)16-33-23-11-12-32(15-20(23)14-30-33)27(37)22(13-17-3-9-21(10-4-17)34(38)39)31-26(36)19-7-5-18(6-8-19)25(28)29/h3-10,14,22H,2,11-13,15-16H2,1H3,(H3,28,29)(H,31,36)/t22-/m0/s1.

What are the key properties of ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate?

ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate has a molecular weight of 547.57 g/mol, XLogP of 1.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate is sourced from PubChem (CID 20671991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).