(7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one

C30H42N6O4S — CID 166484032

About (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one

(7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one (PubChem CID 166484032) has the molecular formula C30H42N6O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one
• PubChem CID: 166484032
• Molecular Formula: C30H42N6O4S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.30
• IUPAC Name: (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one
• SMILES: [H]N=S(C)(=O)C(C)(C)C[C@@H](C)Oc1ncc([C@](C)(N)CC)c2cc(Nc3ccc4c(n3)C(C)(C)[C@H](C)OC4=O)ncc12
• InChI: InChI=1S/C30H42N6O4S/c1-10-30(8,31)22-16-34-26(39-17(2)14-28(4,5)41(9,32)38)21-15-33-24(13-20(21)22)35-23-12-11-19-25(36-23)29(6,7)18(3)40-27(19)37/h11-13,15-18,32H,10,14,31H2,1-9H3,(H,33,35,36)/t17-,18+,30-,41?/m1/s1
• InChIKey: VIVBPFZSRJODIB-KRQMJXTHSA-N
• XLogP: 5.80
• TPSA: 153.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one?

The IUPAC name of (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one (CID 166484032) is (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one.

What is the SMILES notation for (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one?

The canonical SMILES for (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one is [H]N=S(C)(=O)C(C)(C)C[C@@H](C)Oc1ncc([C@](C)(N)CC)c2cc(Nc3ccc4c(n3)C(C)(C)[C@H](C)OC4=O)ncc12.

What is the InChIKey of (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one?

The InChIKey is VIVBPFZSRJODIB-KRQMJXTHSA-N. The full InChI is InChI=1S/C30H42N6O4S/c1-10-30(8,31)22-16-34-26(39-17(2)14-28(4,5)41(9,32)38)21-15-33-24(13-20(21)22)35-23-12-11-19-25(36-23)29(6,7)18(3)40-27(19)37/h11-13,15-18,32H,10,14,31H2,1-9H3,(H,33,35,36)/t17-,18+,30-,41?/m1/s1.

What are the key properties of (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one?

(7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one has a molecular weight of 582.77 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 166484032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).