methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate

C31H48N6O5S — CID 160790249

About methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate

methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate (PubChem CID 160790249) has the molecular formula C31H48N6O5S and a molecular weight of 616.83 g/mol. Its IUPAC name is methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate.

Molecular Properties

• Compound Name: methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate
• PubChem CID: 160790249
• Molecular Formula: C31H48N6O5S
• Molecular Weight: 616.83 g/mol
• Exact Mass: 616.34
• IUPAC Name: methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate
• SMILES: C.C.C.CCCc1cc(N2CCC(NCC(O)c3ccc(C(=O)NCC(=O)OC)cc3)CC2)nc2sc(C(N)=O)c(N)c12
• InChI: InChI=1S/C28H36N6O5S.3CH4/c1-3-4-18-13-21(33-28-23(18)24(29)25(40-28)26(30)37)34-11-9-19(10-12-34)31-14-20(35)16-5-7-17(8-6-16)27(38)32-15-22(36)39-2;;;/h5-8,13,19-20,31,35H,3-4,9-12,14-15,29H2,1-2H3,(H2,30,37)(H,32,38);3*1H4
• InChIKey: SBSVXOUQWSWHFU-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 172.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.83
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate?

The IUPAC name of methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate (CID 160790249) is methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate.

What is the SMILES notation for methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate?

The canonical SMILES for methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate is C.C.C.CCCc1cc(N2CCC(NCC(O)c3ccc(C(=O)NCC(=O)OC)cc3)CC2)nc2sc(C(N)=O)c(N)c12.

What is the InChIKey of methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate?

The InChIKey is SBSVXOUQWSWHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O5S.3CH4/c1-3-4-18-13-21(33-28-23(18)24(29)25(40-28)26(30)37)34-11-9-19(10-12-34)31-14-20(35)16-5-7-17(8-6-16)27(38)32-15-22(36)39-2;;;/h5-8,13,19-20,31,35H,3-4,9-12,14-15,29H2,1-2H3,(H2,30,37)(H,32,38);3*1H4.

What are the key properties of methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate?

methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate has a molecular weight of 616.83 g/mol, XLogP of 4.03, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate is sourced from PubChem (CID 160790249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).