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

C29H39N5O3S — CID 166483873

About (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-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-methylsulfanylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one (PubChem CID 166483873) has the molecular formula C29H39N5O3S and a molecular weight of 537.73 g/mol. Its IUPAC name is (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-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-methylsulfanylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one
• PubChem CID: 166483873
• Molecular Formula: C29H39N5O3S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.28
• IUPAC Name: (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-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)SC)c2cnc(Nc3ccc4c(n3)C(C)(C)[C@H](C)OC4=O)cc12
• InChI: InChI=1S/C29H39N5O3S/c1-9-29(7,30)22-15-32-26(36-16(2)12-17(3)38-8)21-14-31-24(13-20(21)22)33-23-11-10-19-25(34-23)28(5,6)18(4)37-27(19)35/h10-11,13-18H,9,12,30H2,1-8H3,(H,31,33,34)/t16-,17?,18+,29-/m1/s1
• InChIKey: UAFRAUSNLLCHDI-PZSQBZBZSA-N
• XLogP: 6.10
• TPSA: 112.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	6.10
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-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-methylsulfanylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one (CID 166483873) is (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-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-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-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)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-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 UAFRAUSNLLCHDI-PZSQBZBZSA-N. The full InChI is InChI=1S/C29H39N5O3S/c1-9-29(7,30)22-15-32-26(36-16(2)12-17(3)38-8)21-14-31-24(13-20(21)22)33-23-11-10-19-25(34-23)28(5,6)18(4)37-27(19)35/h10-11,13-18H,9,12,30H2,1-8H3,(H,31,33,34)/t16-,17?,18+,29-/m1/s1.

What are the key properties of (7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-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-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 537.73 g/mol, XLogP of 6.10, 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-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 166483873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).