(2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide

C20H32N4O6S — CID 10139197

IUPAC(2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide
SMILESCCc1nc(C(=O)C(CC)NC(=O)[C@H](CS(=O)(=O)CC2CC2)NC2CCOCC2)no1
InChIInChI=1S/C20H32N4O6S/c1-3-15(18(25)19-23-17(4-2)30-24-19)22-20(26)16(21-14-7-9-29-10-8-14)12-31(27,28)11-13-5-6-13/h13-16,21H,3-12H2,1-2H3,(H,22,26)/t15?,16-/m0/s1
InChIKeyJUQXHQHGCKAAOA-LYKKTTPLSA-N
MW456.57 g/mol
LogP0.67
Rot. Bonds12

About (2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide

(2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide (PubChem CID 10139197) has the molecular formula C20H32N4O6S and a molecular weight of 456.57 g/mol. Its IUPAC name is (2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide.

Molecular Properties

Compound Name(2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide
PubChem CID10139197
Molecular FormulaC20H32N4O6S
Molecular Weight456.57 g/mol
Exact Mass456.20
IUPAC Name(2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide
SMILESCCc1nc(C(=O)C(CC)NC(=O)[C@H](CS(=O)(=O)CC2CC2)NC2CCOCC2)no1
InChIInChI=1S/C20H32N4O6S/c1-3-15(18(25)19-23-17(4-2)30-24-19)22-20(26)16(21-14-7-9-29-10-8-14)12-31(27,28)11-13-5-6-13/h13-16,21H,3-12H2,1-2H3,(H,22,26)/t15?,16-/m0/s1
InChIKeyJUQXHQHGCKAAOA-LYKKTTPLSA-N
XLogP0.67
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide?
The IUPAC name of (2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide (CID 10139197) is (2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide.
What is the SMILES notation for (2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide?
The canonical SMILES for (2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide is CCc1nc(C(=O)C(CC)NC(=O)[C@H](CS(=O)(=O)CC2CC2)NC2CCOCC2)no1.
What is the InChIKey of (2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide?
The InChIKey is JUQXHQHGCKAAOA-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H32N4O6S/c1-3-15(18(25)19-23-17(4-2)30-24-19)22-20(26)16(21-14-7-9-29-10-8-14)12-31(27,28)11-13-5-6-13/h13-16,21H,3-12H2,1-2H3,(H,22,26)/t15?,16-/m0/s1.
What are the key properties of (2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide?
(2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide has a molecular weight of 456.57 g/mol, XLogP of 0.67, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(cyclopropylmethylsulfonyl)-N-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-oxobutan-2-yl]-2-(oxan-4-ylamino)propanamide is sourced from PubChem (CID 10139197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).