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

C30H31F3N6O8 — CID 70244563

IUPACethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3cn(CC(=O)OCC)cc3C2)cc1
InChIInChI=1S/C28H30N6O6.C2HF3O2/c1-2-40-25(35)17-32-14-21-11-12-33(16-22(21)15-32)28(37)24(13-18-3-9-23(10-4-18)34(38)39)31-27(36)20-7-5-19(6-8-20)26(29)30;3-2(4,5)1(6)7/h3-10,14-15,24H,2,11-13,16-17H2,1H3,(H3,29,30)(H,31,36);(H,6,7)/t24-;/m0./s1
InChIKeyOWWKRYZABGRQBK-JIDHJSLPSA-N
MW660.61 g/mol
LogP2.80
Rot. Bonds10

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

ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 70244563) has the molecular formula C30H31F3N6O8 and a molecular weight of 660.61 g/mol. Its IUPAC name is ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID70244563
Molecular FormulaC30H31F3N6O8
Molecular Weight660.61 g/mol
Exact Mass660.22
IUPAC Nameethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3cn(CC(=O)OCC)cc3C2)cc1
InChIInChI=1S/C28H30N6O6.C2HF3O2/c1-2-40-25(35)17-32-14-21-11-12-33(16-22(21)15-32)28(37)24(13-18-3-9-23(10-4-18)34(38)39)31-27(36)20-7-5-19(6-8-20)26(29)30;3-2(4,5)1(6)7/h3-10,14-15,24H,2,11-13,16-17H2,1H3,(H3,29,30)(H,31,36);(H,6,7)/t24-;/m0./s1
InChIKeyOWWKRYZABGRQBK-JIDHJSLPSA-N
XLogP2.80
TPSA210.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.61
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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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-pyrrolo[3,4-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid (CID 70244563) is ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate;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)N2CCc3cn(CC(=O)OCC)cc3C2)cc1.
What is the InChIKey of ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is OWWKRYZABGRQBK-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H30N6O6.C2HF3O2/c1-2-40-25(35)17-32-14-21-11-12-33(16-22(21)15-32)28(37)24(13-18-3-9-23(10-4-18)34(38)39)31-27(36)20-7-5-19(6-8-20)26(29)30;3-2(4,5)1(6)7/h3-10,14-15,24H,2,11-13,16-17H2,1H3,(H3,29,30)(H,31,36);(H,6,7)/t24-;/m0./s1.
What are the key properties of ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid?
ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 660.61 g/mol, XLogP of 2.80, 10 rotatable bonds, 4 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-pyrrolo[3,4-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70244563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).