2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid

C28H37N3O3S — CID 69318680

IUPAC2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
SMILESCCCCN(C(=O)CCCCSc1nc2ccccc2n1C(C(=O)O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C28H37N3O3S/c1-5-6-19-30(21-14-8-7-9-15-21)24(32)18-12-13-20-35-27-29-22-16-10-11-17-23(22)31(27)25(26(33)34)28(2,3)4/h7-11,14-17,25H,5-6,12-13,18-20H2,1-4H3,(H,33,34)
InChIKeyNIEQZQDLFCXWCU-UHFFFAOYSA-N
MW495.69 g/mol
LogP6.80
Rot. Bonds12

About 2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid

2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 69318680) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is 2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
PubChem CID69318680
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC Name2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
SMILESCCCCN(C(=O)CCCCSc1nc2ccccc2n1C(C(=O)O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C28H37N3O3S/c1-5-6-19-30(21-14-8-7-9-15-21)24(32)18-12-13-20-35-27-29-22-16-10-11-17-23(22)31(27)25(26(33)34)28(2,3)4/h7-11,14-17,25H,5-6,12-13,18-20H2,1-4H3,(H,33,34)
InChIKeyNIEQZQDLFCXWCU-UHFFFAOYSA-N
XLogP6.80
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 56.80
H-Bond Donors ≤ 51
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-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid (CID 69318680) is 2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid is CCCCN(C(=O)CCCCSc1nc2ccccc2n1C(C(=O)O)C(C)(C)C)c1ccccc1.
What is the InChIKey of 2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is NIEQZQDLFCXWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-5-6-19-30(21-14-8-7-9-15-21)24(32)18-12-13-20-35-27-29-22-16-10-11-17-23(22)31(27)25(26(33)34)28(2,3)4/h7-11,14-17,25H,5-6,12-13,18-20H2,1-4H3,(H,33,34).
What are the key properties of 2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid?
2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 495.69 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 69318680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).