[2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetyl]oxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid

C33H36F3N7O10 — CID 70280634

About [2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetyl]oxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid

[2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetyl]oxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 70280634) has the molecular formula C33H36F3N7O10 and a molecular weight of 747.68 g/mol. Its IUPAC name is [2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetyl]oxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetyl]oxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 70280634
• Molecular Formula: C33H36F3N7O10
• Molecular Weight: 747.68 g/mol
• Exact Mass: 747.25
• IUPAC Name: [2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetyl]oxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3nn(CC(=O)OCOC(=O)C(C)(C)C)cc3C2)cc1
• InChI: InChI=1S/C31H35N7O8.C2HF3O2/c1-31(2,3)30(42)46-18-45-26(39)17-37-16-22-15-36(13-12-24(22)35-37)29(41)25(14-19-4-10-23(11-5-19)38(43)44)34-28(40)21-8-6-20(7-9-21)27(32)33;3-2(4,5)1(6)7/h4-11,16,25H,12-15,17-18H2,1-3H3,(H3,32,33)(H,34,40);(H,6,7)/t25-;/m0./s1
• InChIKey: TVBYSMHXYSIKAS-UQIIZPHYSA-N
• XLogP: 2.72
• TPSA: 250.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.68
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetyl]oxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetyl]oxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid (CID 70280634) is [2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetyl]oxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetyl]oxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

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

What is the InChIKey of [2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetyl]oxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The InChIKey is TVBYSMHXYSIKAS-UQIIZPHYSA-N. The full InChI is InChI=1S/C31H35N7O8.C2HF3O2/c1-31(2,3)30(42)46-18-45-26(39)17-37-16-22-15-36(13-12-24(22)35-37)29(41)25(14-19-4-10-23(11-5-19)38(43)44)34-28(40)21-8-6-20(7-9-21)27(32)33;3-2(4,5)1(6)7/h4-11,16,25H,12-15,17-18H2,1-3H3,(H3,32,33)(H,34,40);(H,6,7)/t25-;/m0./s1.

What are the key properties of [2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetyl]oxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

[2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetyl]oxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 747.68 g/mol, XLogP of 2.72, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetyl]oxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70280634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).