(8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one

C27H35N5O5S — CID 166483780

IUPAC(8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
SMILESCC[C@@](C)(N)c1cnc(O[C@H](C)C[C@@H](C)S(C)(=O)=O)c2cnc(Nc3ccc4c(n3)[C@H](C)COC4=O)cc12
InChIInChI=1S/C27H35N5O5S/c1-7-27(5,28)21-13-30-25(37-16(3)10-17(4)38(6,34)35)20-12-29-23(11-19(20)21)31-22-9-8-18-24(32-22)15(2)14-36-26(18)33/h8-9,11-13,15-17H,7,10,14,28H2,1-6H3,(H,29,31,32)/t15-,16-,17-,27-/m1/s1
InChIKeyUUXWBHKBPNKPKN-MOXYZFIMSA-N
MW541.67 g/mol
LogP4.22
Rot. Bonds9

About (8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one

(8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (PubChem CID 166483780) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is (8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name(8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
PubChem CID166483780
Molecular FormulaC27H35N5O5S
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC Name(8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
SMILESCC[C@@](C)(N)c1cnc(O[C@H](C)C[C@@H](C)S(C)(=O)=O)c2cnc(Nc3ccc4c(n3)[C@H](C)COC4=O)cc12
InChIInChI=1S/C27H35N5O5S/c1-7-27(5,28)21-13-30-25(37-16(3)10-17(4)38(6,34)35)20-12-29-23(11-19(20)21)31-22-9-8-18-24(32-22)15(2)14-36-26(18)33/h8-9,11-13,15-17H,7,10,14,28H2,1-6H3,(H,29,31,32)/t15-,16-,17-,27-/m1/s1
InChIKeyUUXWBHKBPNKPKN-MOXYZFIMSA-N
XLogP4.22
TPSA146.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
The IUPAC name of (8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (CID 166483780) is (8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one.
What is the SMILES notation for (8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
The canonical SMILES for (8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is CC[C@@](C)(N)c1cnc(O[C@H](C)C[C@@H](C)S(C)(=O)=O)c2cnc(Nc3ccc4c(n3)[C@H](C)COC4=O)cc12.
What is the InChIKey of (8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
The InChIKey is UUXWBHKBPNKPKN-MOXYZFIMSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-7-27(5,28)21-13-30-25(37-16(3)10-17(4)38(6,34)35)20-12-29-23(11-19(20)21)31-22-9-8-18-24(32-22)15(2)14-36-26(18)33/h8-9,11-13,15-17H,7,10,14,28H2,1-6H3,(H,29,31,32)/t15-,16-,17-,27-/m1/s1.
What are the key properties of (8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
(8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one has a molecular weight of 541.67 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 166483780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).