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

C26H28N8O6 — CID 20672006

IUPACethyl 2-[5-[(2S)-2-[(5-carbamimidoylpyridine-2-carbonyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3nn(CC(=O)OCC)cc3C2)nc1
InChIInChI=1S/C26H28N8O6/c1-2-40-23(35)15-33-14-18-13-32(10-9-20(18)31-33)26(37)22(11-16-3-6-19(7-4-16)34(38)39)30-25(36)21-8-5-17(12-29-21)24(27)28/h3-8,12,14,22H,2,9-11,13,15H2,1H3,(H3,27,28)(H,30,36)/t22-/m0/s1
InChIKeyYEVFZMFCYIQHAJ-QFIPXVFZSA-N
MW548.56 g/mol
LogP0.96
Rot. Bonds10

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

ethyl 2-[5-[(2S)-2-[(5-carbamimidoylpyridine-2-carbonyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetate (PubChem CID 20672006) has the molecular formula C26H28N8O6 and a molecular weight of 548.56 g/mol. Its IUPAC name is ethyl 2-[5-[(2S)-2-[(5-carbamimidoylpyridine-2-carbonyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(2S)-2-[(5-carbamimidoylpyridine-2-carbonyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetate
PubChem CID20672006
Molecular FormulaC26H28N8O6
Molecular Weight548.56 g/mol
Exact Mass548.21
IUPAC Nameethyl 2-[5-[(2S)-2-[(5-carbamimidoylpyridine-2-carbonyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3nn(CC(=O)OCC)cc3C2)nc1
InChIInChI=1S/C26H28N8O6/c1-2-40-23(35)15-33-14-18-13-32(10-9-20(18)31-33)26(37)22(11-16-3-6-19(7-4-16)34(38)39)30-25(36)21-8-5-17(12-29-21)24(27)28/h3-8,12,14,22H,2,9-11,13,15H2,1H3,(H3,27,28)(H,30,36)/t22-/m0/s1
InChIKeyYEVFZMFCYIQHAJ-QFIPXVFZSA-N
XLogP0.96
TPSA199.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[(5-carbamimidoylpyridine-2-carbonyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[(2S)-2-[(5-carbamimidoylpyridine-2-carbonyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetate (CID 20672006) is ethyl 2-[5-[(2S)-2-[(5-carbamimidoylpyridine-2-carbonyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(2S)-2-[(5-carbamimidoylpyridine-2-carbonyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(2S)-2-[(5-carbamimidoylpyridine-2-carbonyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetate is [H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3nn(CC(=O)OCC)cc3C2)nc1.
What is the InChIKey of ethyl 2-[5-[(2S)-2-[(5-carbamimidoylpyridine-2-carbonyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetate?
The InChIKey is YEVFZMFCYIQHAJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N8O6/c1-2-40-23(35)15-33-14-18-13-32(10-9-20(18)31-33)26(37)22(11-16-3-6-19(7-4-16)34(38)39)30-25(36)21-8-5-17(12-29-21)24(27)28/h3-8,12,14,22H,2,9-11,13,15H2,1H3,(H3,27,28)(H,30,36)/t22-/m0/s1.
What are the key properties of ethyl 2-[5-[(2S)-2-[(5-carbamimidoylpyridine-2-carbonyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetate?
ethyl 2-[5-[(2S)-2-[(5-carbamimidoylpyridine-2-carbonyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetate has a molecular weight of 548.56 g/mol, XLogP of 0.96, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2S)-2-[(5-carbamimidoylpyridine-2-carbonyl)amino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]acetate is sourced from PubChem (CID 20672006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).