1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C31H32N2O5S — CID 66580084

IUPAC1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccccc3C3(C(=O)O)CC3)cc2)c1C(CCCc1ccccc1)NS(C)(=O)=O
InChIInChI=1S/C31H32N2O5S/c1-21-28(27(33-39(2,36)37)14-8-11-22-9-4-3-5-10-22)29(38-32-21)24-17-15-23(16-18-24)25-12-6-7-13-26(25)31(19-20-31)30(34)35/h3-7,9-10,12-13,15-18,27,33H,8,11,14,19-20H2,1-2H3,(H,34,35)
InChIKeyYNIXQNAEGSLTOO-UHFFFAOYSA-N
MW544.67 g/mol
LogP6.05
Rot. Bonds11

About 1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66580084) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is 1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID66580084
Molecular FormulaC31H32N2O5S
Molecular Weight544.67 g/mol
Exact Mass544.20
IUPAC Name1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccccc3C3(C(=O)O)CC3)cc2)c1C(CCCc1ccccc1)NS(C)(=O)=O
InChIInChI=1S/C31H32N2O5S/c1-21-28(27(33-39(2,36)37)14-8-11-22-9-4-3-5-10-22)29(38-32-21)24-17-15-23(16-18-24)25-12-6-7-13-26(25)31(19-20-31)30(34)35/h3-7,9-10,12-13,15-18,27,33H,8,11,14,19-20H2,1-2H3,(H,34,35)
InChIKeyYNIXQNAEGSLTOO-UHFFFAOYSA-N
XLogP6.05
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66580084) is 1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccccc3C3(C(=O)O)CC3)cc2)c1C(CCCc1ccccc1)NS(C)(=O)=O.
What is the InChIKey of 1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is YNIXQNAEGSLTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5S/c1-21-28(27(33-39(2,36)37)14-8-11-22-9-4-3-5-10-22)29(38-32-21)24-17-15-23(16-18-24)25-12-6-7-13-26(25)31(19-20-31)30(34)35/h3-7,9-10,12-13,15-18,27,33H,8,11,14,19-20H2,1-2H3,(H,34,35).
What are the key properties of 1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 544.67 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[1-(methanesulfonamido)-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66580084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).