2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid

C27H29N3O3S — CID 69466168

IUPAC2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESO=C(O)CC1(SCCCN(Cc2ccccc2)C(=O)Cc2ccccc2)Nc2ccccc2N1
InChIInChI=1S/C27H29N3O3S/c31-25(18-21-10-3-1-4-11-21)30(20-22-12-5-2-6-13-22)16-9-17-34-27(19-26(32)33)28-23-14-7-8-15-24(23)29-27/h1-8,10-15,28-29H,9,16-20H2,(H,32,33)
InChIKeyVCMYYCOBRZBDCB-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.05
Rot. Bonds11

About 2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69466168) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69466168
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESO=C(O)CC1(SCCCN(Cc2ccccc2)C(=O)Cc2ccccc2)Nc2ccccc2N1
InChIInChI=1S/C27H29N3O3S/c31-25(18-21-10-3-1-4-11-21)30(20-22-12-5-2-6-13-22)16-9-17-34-27(19-26(32)33)28-23-14-7-8-15-24(23)29-27/h1-8,10-15,28-29H,9,16-20H2,(H,32,33)
InChIKeyVCMYYCOBRZBDCB-UHFFFAOYSA-N
XLogP5.05
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69466168) is 2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is O=C(O)CC1(SCCCN(Cc2ccccc2)C(=O)Cc2ccccc2)Nc2ccccc2N1.
What is the InChIKey of 2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is VCMYYCOBRZBDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c31-25(18-21-10-3-1-4-11-21)30(20-22-12-5-2-6-13-22)16-9-17-34-27(19-26(32)33)28-23-14-7-8-15-24(23)29-27/h1-8,10-15,28-29H,9,16-20H2,(H,32,33).
What are the key properties of 2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 475.61 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[benzyl-(2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69466168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).