3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide

C26H24N8O — CID 11568893

IUPAC3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)c3ccc4[nH]nc(N)c4c3)[nH]2)cc1
InChIInChI=1S/C26H24N8O/c27-23(28)17-8-6-16(7-9-17)22-14-30-25(31-22)21(12-15-4-2-1-3-5-15)32-26(35)18-10-11-20-19(13-18)24(29)34-33-20/h1-11,13-14,21H,12H2,(H3,27,28)(H,30,31)(H,32,35)(H3,29,33,34)/t21-/m0/s1
InChIKeyYVUNSWOVNWOOSB-NRFANRHFSA-N
MW464.53 g/mol
LogP3.53
Rot. Bonds7

About 3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide

3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide (PubChem CID 11568893) has the molecular formula C26H24N8O and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide
PubChem CID11568893
Molecular FormulaC26H24N8O
Molecular Weight464.53 g/mol
Exact Mass464.21
IUPAC Name3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)c3ccc4[nH]nc(N)c4c3)[nH]2)cc1
InChIInChI=1S/C26H24N8O/c27-23(28)17-8-6-16(7-9-17)22-14-30-25(31-22)21(12-15-4-2-1-3-5-15)32-26(35)18-10-11-20-19(13-18)24(29)34-33-20/h1-11,13-14,21H,12H2,(H3,27,28)(H,30,31)(H,32,35)(H3,29,33,34)/t21-/m0/s1
InChIKeyYVUNSWOVNWOOSB-NRFANRHFSA-N
XLogP3.53
TPSA162.35 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 53.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide (CID 11568893) is 3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide is [H]/N=C(\N)c1ccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)c3ccc4[nH]nc(N)c4c3)[nH]2)cc1.
What is the InChIKey of 3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide?
The InChIKey is YVUNSWOVNWOOSB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24N8O/c27-23(28)17-8-6-16(7-9-17)22-14-30-25(31-22)21(12-15-4-2-1-3-5-15)32-26(35)18-10-11-20-19(13-18)24(29)34-33-20/h1-11,13-14,21H,12H2,(H3,27,28)(H,30,31)(H,32,35)(H3,29,33,34)/t21-/m0/s1.
What are the key properties of 3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide?
3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 11568893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).