(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one

C25H29NO5S — CID 157320368

IUPAC(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one
SMILESCc1cc(CC(=O)[C@H](C[C@H]2CCC(=O)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)no1
InChIInChI=1S/C25H29NO5S/c1-15-10-19(26-31-15)14-24(28)22(12-16-2-6-20(27)11-16)18-5-9-25(23(13-18)17-3-4-17)32(29,30)21-7-8-21/h5,9-10,13,16-17,21-22H,2-4,6-8,11-12,14H2,1H3/t16-,22+/m0/s1
InChIKeyBEBZNRIBMHTZBG-KSFYIVLOSA-N
MW455.58 g/mol
LogP4.45
Rot. Bonds9

About (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one

(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one (PubChem CID 157320368) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one
PubChem CID157320368
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one
SMILESCc1cc(CC(=O)[C@H](C[C@H]2CCC(=O)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)no1
InChIInChI=1S/C25H29NO5S/c1-15-10-19(26-31-15)14-24(28)22(12-16-2-6-20(27)11-16)18-5-9-25(23(13-18)17-3-4-17)32(29,30)21-7-8-21/h5,9-10,13,16-17,21-22H,2-4,6-8,11-12,14H2,1H3/t16-,22+/m0/s1
InChIKeyBEBZNRIBMHTZBG-KSFYIVLOSA-N
XLogP4.45
TPSA94.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one?
The IUPAC name of (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one (CID 157320368) is (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one.
What is the SMILES notation for (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one?
The canonical SMILES for (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one is Cc1cc(CC(=O)[C@H](C[C@H]2CCC(=O)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)no1.
What is the InChIKey of (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one?
The InChIKey is BEBZNRIBMHTZBG-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-15-10-19(26-31-15)14-24(28)22(12-16-2-6-20(27)11-16)18-5-9-25(23(13-18)17-3-4-17)32(29,30)21-7-8-21/h5,9-10,13,16-17,21-22H,2-4,6-8,11-12,14H2,1H3/t16-,22+/m0/s1.
What are the key properties of (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one?
(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one has a molecular weight of 455.58 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one is sourced from PubChem (CID 157320368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).