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

C30H41N5O3S — CID 166483747

About (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-methylsulfanylpentan-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-methylsulfanylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one (PubChem CID 166483747) has the molecular formula C30H41N5O3S and a molecular weight of 551.76 g/mol. Its IUPAC name is (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-methylsulfanylpentan-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-methylsulfanylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one
• PubChem CID: 166483747
• Molecular Formula: C30H41N5O3S
• Molecular Weight: 551.76 g/mol
• Exact Mass: 551.29
• IUPAC Name: (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-methylsulfanylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one
• SMILES: CC[C@@](C)(N)c1cnc(O[C@H](C)CC(C)(C)SC)c2cnc(Nc3ccc4c(n3)C(C)(C)[C@H](C)OC4=O)cc12
• InChI: InChI=1S/C30H41N5O3S/c1-10-30(8,31)22-16-33-26(37-17(2)14-28(4,5)39-9)21-15-32-24(13-20(21)22)34-23-12-11-19-25(35-23)29(6,7)18(3)38-27(19)36/h11-13,15-18H,10,14,31H2,1-9H3,(H,32,34,35)/t17-,18+,30-/m1/s1
• InChIKey: WMYVZXXPRVJDIA-DGHVEJQWSA-N
• XLogP: 6.49
• TPSA: 112.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.76
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-methylsulfanylpentan-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-methylsulfanylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one (CID 166483747) is (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-methylsulfanylpentan-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-methylsulfanylpentan-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-methylsulfanylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one is CC[C@@](C)(N)c1cnc(O[C@H](C)CC(C)(C)SC)c2cnc(Nc3ccc4c(n3)C(C)(C)[C@H](C)OC4=O)cc12.

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

The InChIKey is WMYVZXXPRVJDIA-DGHVEJQWSA-N. The full InChI is InChI=1S/C30H41N5O3S/c1-10-30(8,31)22-16-33-26(37-17(2)14-28(4,5)39-9)21-15-32-24(13-20(21)22)34-23-12-11-19-25(35-23)29(6,7)18(3)38-27(19)36/h11-13,15-18H,10,14,31H2,1-9H3,(H,32,34,35)/t17-,18+,30-/m1/s1.

What are the key properties of (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-methylsulfanylpentan-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-methylsulfanylpentan-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 551.76 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-methylsulfanylpentan-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 166483747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).