(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide

C26H33N3O6S — CID 59570996

IUPAC(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide
SMILESO=C(Nc1cnc(C(O)CO)cn1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)c(C2CC2)c1
InChIInChI=1S/C26H33N3O6S/c30-15-23(31)22-13-28-25(14-27-22)29-26(32)21(11-16-7-9-35-10-8-16)18-3-6-24(20(12-18)17-1-2-17)36(33,34)19-4-5-19/h3,6,12-14,16-17,19,21,23,30-31H,1-2,4-5,7-11,15H2,(H,28,29,32)/t21-,23?/m1/s1
InChIKeyFISJXPRKXQKOBH-FKHAVUOCSA-N
MW515.63 g/mol
LogP2.85
Rot. Bonds10

About (2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide

(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide (PubChem CID 59570996) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is (2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide
PubChem CID59570996
Molecular FormulaC26H33N3O6S
Molecular Weight515.63 g/mol
Exact Mass515.21
IUPAC Name(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide
SMILESO=C(Nc1cnc(C(O)CO)cn1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)c(C2CC2)c1
InChIInChI=1S/C26H33N3O6S/c30-15-23(31)22-13-28-25(14-27-22)29-26(32)21(11-16-7-9-35-10-8-16)18-3-6-24(20(12-18)17-1-2-17)36(33,34)19-4-5-19/h3,6,12-14,16-17,19,21,23,30-31H,1-2,4-5,7-11,15H2,(H,28,29,32)/t21-,23?/m1/s1
InChIKeyFISJXPRKXQKOBH-FKHAVUOCSA-N
XLogP2.85
TPSA138.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide
CID 89023383
(2R)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-N-(5-chloro-2-pyridinyl)-3-(oxan-4-yl)propanamide
CID 16722628
(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one
CID 162231185
(2R)-N-[5-(2-amino-1-hydroxy-2-oxoethyl)pyrazin-2-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
CID 10322924
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide
CID 10345068
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)-N-pyrazin-2-ylpropanamide
CID 21093931
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CID 85082157
(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]-N-(1H-pyrazol-5-yl)propanamide
CID 59571004
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethynyl]pyrazin-2-yl]propanamide
CID 85090201
2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide
CID 142905796
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide
CID 10073865
(2R)-2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)-N-(1,2-oxazol-3-yl)propanamide
CID 58860827

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide?
The IUPAC name of (2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide (CID 59570996) is (2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide.
What is the SMILES notation for (2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide?
The canonical SMILES for (2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide is O=C(Nc1cnc(C(O)CO)cn1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)c(C2CC2)c1.
What is the InChIKey of (2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide?
The InChIKey is FISJXPRKXQKOBH-FKHAVUOCSA-N. The full InChI is InChI=1S/C26H33N3O6S/c30-15-23(31)22-13-28-25(14-27-22)29-26(32)21(11-16-7-9-35-10-8-16)18-3-6-24(20(12-18)17-1-2-17)36(33,34)19-4-5-19/h3,6,12-14,16-17,19,21,23,30-31H,1-2,4-5,7-11,15H2,(H,28,29,32)/t21-,23?/m1/s1.
What are the key properties of (2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide?
(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide has a molecular weight of 515.63 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 59570996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).