(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide

C30H42N2O5S — CID 158763872

IUPAC(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide
SMILESCc1ccc(CC(=O)C[C@H](CCC(=O)NS(C)(=O)=O)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1
InChIInChI=1S/C30H42N2O5S/c1-18(2)12-21-14-25(15-21)30-28(22-8-9-22)29(31-37-30)24(10-11-27(34)32-38(5,35)36)17-26(33)16-23-7-6-19(3)13-20(23)4/h6-7,13,18,21-22,24-25H,8-12,14-17H2,1-5H3,(H,32,34)/t21?,24-,25?/m0/s1
InChIKeyIOZXZMDFKKWRPV-QNVARPAVSA-N
MW542.74 g/mol
LogP5.85
Rot. Bonds13

About (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide

(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide (PubChem CID 158763872) has the molecular formula C30H42N2O5S and a molecular weight of 542.74 g/mol. Its IUPAC name is (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide.

Molecular Properties

Compound Name(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide
PubChem CID158763872
Molecular FormulaC30H42N2O5S
Molecular Weight542.74 g/mol
Exact Mass542.28
IUPAC Name(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide
SMILESCc1ccc(CC(=O)C[C@H](CCC(=O)NS(C)(=O)=O)c2noc(C3CC(CC(C)C)C3)c2C2CC2)c(C)c1
InChIInChI=1S/C30H42N2O5S/c1-18(2)12-21-14-25(15-21)30-28(22-8-9-22)29(31-37-30)24(10-11-27(34)32-38(5,35)36)17-26(33)16-23-7-6-19(3)13-20(23)4/h6-7,13,18,21-22,24-25H,8-12,14-17H2,1-5H3,(H,32,34)/t21?,24-,25?/m0/s1
InChIKeyIOZXZMDFKKWRPV-QNVARPAVSA-N
XLogP5.85
TPSA106.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide?
The IUPAC name of (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide (CID 158763872) is (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide.
What is the SMILES notation for (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide?
The canonical SMILES for (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide is Cc1ccc(CC(=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 (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide?
The InChIKey is IOZXZMDFKKWRPV-QNVARPAVSA-N. The full InChI is InChI=1S/C30H42N2O5S/c1-18(2)12-21-14-25(15-21)30-28(22-8-9-22)29(31-37-30)24(10-11-27(34)32-38(5,35)36)17-26(33)16-23-7-6-19(3)13-20(23)4/h6-7,13,18,21-22,24-25H,8-12,14-17H2,1-5H3,(H,32,34)/t21?,24-,25?/m0/s1.
What are the key properties of (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide?
(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide has a molecular weight of 542.74 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-7-(2,4-dimethylphenyl)-N-methylsulfonyl-6-oxoheptanamide is sourced from PubChem (CID 158763872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).