(2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide

C31H25FN6O — CID 23646211

IUPAC(2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc([C@H](Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIInChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)/t23-/m0/s1
InChIKeyOREKERSNHHDONJ-QHCPKHFHSA-N
MW516.58 g/mol
LogP5.89
Rot. Bonds7

About (2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide

(2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide (PubChem CID 23646211) has the molecular formula C31H25FN6O and a molecular weight of 516.58 g/mol. Its IUPAC name is (2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide
PubChem CID23646211
Molecular FormulaC31H25FN6O
Molecular Weight516.58 g/mol
Exact Mass516.21
IUPAC Name(2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc([C@H](Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIInChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)/t23-/m0/s1
InChIKeyOREKERSNHHDONJ-QHCPKHFHSA-N
XLogP5.89
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide (CID 23646211) is (2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide is [H]/N=C(\N)c1ccc2[nH]cc([C@H](Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1.
What is the InChIKey of (2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide?
The InChIKey is OREKERSNHHDONJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)/t23-/m0/s1.
What are the key properties of (2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide?
(2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide has a molecular weight of 516.58 g/mol, XLogP of 5.89, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide is sourced from PubChem (CID 23646211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).