N-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide

C32H28N6O — CID 23646225

IUPACN-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(CC(=O)Nc3ccc(-n4cnc5ccccc54)cc3)Cc3ccccc3)c2c1
InChIInChI=1S/C32H28N6O/c33-32(34)22-10-15-28-26(17-22)27(19-35-28)23(16-21-6-2-1-3-7-21)18-31(39)37-24-11-13-25(14-12-24)38-20-36-29-8-4-5-9-30(29)38/h1-15,17,19-20,23,35H,16,18H2,(H3,33,34)(H,37,39)
InChIKeyGIJAFZZBRFHAFR-UHFFFAOYSA-N
MW512.62 g/mol
LogP6.15
Rot. Bonds8

About N-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide

N-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide (PubChem CID 23646225) has the molecular formula C32H28N6O and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide
PubChem CID23646225
Molecular FormulaC32H28N6O
Molecular Weight512.62 g/mol
Exact Mass512.23
IUPAC NameN-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(C(CC(=O)Nc3ccc(-n4cnc5ccccc54)cc3)Cc3ccccc3)c2c1
InChIInChI=1S/C32H28N6O/c33-32(34)22-10-15-28-26(17-22)27(19-35-28)23(16-21-6-2-1-3-7-21)18-31(39)37-24-11-13-25(14-12-24)38-20-36-29-8-4-5-9-30(29)38/h1-15,17,19-20,23,35H,16,18H2,(H3,33,34)(H,37,39)
InChIKeyGIJAFZZBRFHAFR-UHFFFAOYSA-N
XLogP6.15
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 56.15
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 N-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide (CID 23646225) is N-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide is [H]/N=C(\N)c1ccc2[nH]cc(C(CC(=O)Nc3ccc(-n4cnc5ccccc54)cc3)Cc3ccccc3)c2c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide?
The InChIKey is GIJAFZZBRFHAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O/c33-32(34)22-10-15-28-26(17-22)27(19-35-28)23(16-21-6-2-1-3-7-21)18-31(39)37-24-11-13-25(14-12-24)38-20-36-29-8-4-5-9-30(29)38/h1-15,17,19-20,23,35H,16,18H2,(H3,33,34)(H,37,39).
What are the key properties of N-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide?
N-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide has a molecular weight of 512.62 g/mol, XLogP of 6.15, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)phenyl]-3-(5-carbamimidoyl-1H-indol-3-yl)-4-phenylbutanamide is sourced from PubChem (CID 23646225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).