3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide

C35H38N4O3S — CID 166031529

IUPAC3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide
SMILESCCCCC(CC)CC(=O)N(c1cccc(C)c1)c1ccc(-n2nc3ccc(Sc4ccc(CO)cc4)cc3n2)c(O)c1
InChIInChI=1S/C35H38N4O3S/c1-4-6-9-25(5-2)20-35(42)38(27-10-7-8-24(3)19-27)28-13-18-33(34(41)21-28)39-36-31-17-16-30(22-32(31)37-39)43-29-14-11-26(23-40)12-15-29/h7-8,10-19,21-22,25,40-41H,4-6,9,20,23H2,1-3H3
InChIKeyCHVSRUZAOHBAKP-UHFFFAOYSA-N
MW594.78 g/mol
LogP8.35
Rot. Bonds12

About 3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide

3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide (PubChem CID 166031529) has the molecular formula C35H38N4O3S and a molecular weight of 594.78 g/mol. Its IUPAC name is 3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide.

Molecular Properties

Compound Name3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide
PubChem CID166031529
Molecular FormulaC35H38N4O3S
Molecular Weight594.78 g/mol
Exact Mass594.27
IUPAC Name3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide
SMILESCCCCC(CC)CC(=O)N(c1cccc(C)c1)c1ccc(-n2nc3ccc(Sc4ccc(CO)cc4)cc3n2)c(O)c1
InChIInChI=1S/C35H38N4O3S/c1-4-6-9-25(5-2)20-35(42)38(27-10-7-8-24(3)19-27)28-13-18-33(34(41)21-28)39-36-31-17-16-30(22-32(31)37-39)43-29-14-11-26(23-40)12-15-29/h7-8,10-19,21-22,25,40-41H,4-6,9,20,23H2,1-3H3
InChIKeyCHVSRUZAOHBAKP-UHFFFAOYSA-N
XLogP8.35
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide?
The IUPAC name of 3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide (CID 166031529) is 3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide.
What is the SMILES notation for 3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide?
The canonical SMILES for 3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide is CCCCC(CC)CC(=O)N(c1cccc(C)c1)c1ccc(-n2nc3ccc(Sc4ccc(CO)cc4)cc3n2)c(O)c1.
What is the InChIKey of 3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide?
The InChIKey is CHVSRUZAOHBAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O3S/c1-4-6-9-25(5-2)20-35(42)38(27-10-7-8-24(3)19-27)28-13-18-33(34(41)21-28)39-36-31-17-16-30(22-32(31)37-39)43-29-14-11-26(23-40)12-15-29/h7-8,10-19,21-22,25,40-41H,4-6,9,20,23H2,1-3H3.
What are the key properties of 3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide?
3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide has a molecular weight of 594.78 g/mol, XLogP of 8.35, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide is sourced from PubChem (CID 166031529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).