(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide

C29H41N3O5S — CID 121345663

IUPAC(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide
SMILESCc1ccc(NC(=O)C[C@H](CCC(=O)NS(C)(=O)=O)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1
InChIInChI=1S/C29H41N3O5S/c1-17(2)12-20-14-23(15-20)29-27(21-7-8-21)28(31-37-29)22(9-11-25(33)32-38(5,35)36)16-26(34)30-24-10-6-18(3)13-19(24)4/h6,10,13,17,20-23H,7-9,11-12,14-16H2,1-5H3,(H,30,34)(H,32,33)/t20?,22-,23?/m0/s1
InChIKeyQIWVGBWWUOMAMR-APKLWFBNSA-N
MW543.73 g/mol
LogP5.68
Rot. Bonds12

About (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide

(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide (PubChem CID 121345663) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide.

Molecular Properties

Compound Name(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide
PubChem CID121345663
Molecular FormulaC29H41N3O5S
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC Name(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide
SMILESCc1ccc(NC(=O)C[C@H](CCC(=O)NS(C)(=O)=O)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1
InChIInChI=1S/C29H41N3O5S/c1-17(2)12-20-14-23(15-20)29-27(21-7-8-21)28(31-37-29)22(9-11-25(33)32-38(5,35)36)16-26(34)30-24-10-6-18(3)13-19(24)4/h6,10,13,17,20-23H,7-9,11-12,14-16H2,1-5H3,(H,30,34)(H,32,33)/t20?,22-,23?/m0/s1
InChIKeyQIWVGBWWUOMAMR-APKLWFBNSA-N
XLogP5.68
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide?
The IUPAC name of (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide (CID 121345663) is (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide.
What is the SMILES notation for (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide?
The canonical SMILES for (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide is Cc1ccc(NC(=O)C[C@H](CCC(=O)NS(C)(=O)=O)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1.
What is the InChIKey of (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide?
The InChIKey is QIWVGBWWUOMAMR-APKLWFBNSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-17(2)12-20-14-23(15-20)29-27(21-7-8-21)28(31-37-29)22(9-11-25(33)32-38(5,35)36)16-26(34)30-24-10-6-18(3)13-19(24)4/h6,10,13,17,20-23H,7-9,11-12,14-16H2,1-5H3,(H,30,34)(H,32,33)/t20?,22-,23?/m0/s1.
What are the key properties of (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide?
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide has a molecular weight of 543.73 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylsulfonylhexanediamide is sourced from PubChem (CID 121345663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).