buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide

C40H47N5O4S — CID 142954866

About buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide

buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide (PubChem CID 142954866) has the molecular formula C40H47N5O4S and a molecular weight of 693.91 g/mol. Its IUPAC name is buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide
• PubChem CID: 142954866
• Molecular Formula: C40H47N5O4S
• Molecular Weight: 693.91 g/mol
• Exact Mass: 693.33
• IUPAC Name: buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide
• SMILES: C=C=CC.CC/C1=C/CCCS(=O)(=O)N(C)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(-c4ccccn4)n3)cc1c2
• InChI: InChI=1S/C36H41N5O4S.C4H6/c1-3-27-14-8-10-19-46(44,45)41(2)31-22-28(27)21-29(23-31)36(43)40-34(20-26-12-5-4-6-13-26)35(42)25-37-24-30-15-11-17-33(39-30)32-16-7-9-18-38-32;1-3-4-2/h4-7,9,11-18,21-23,34-35,37,42H,3,8,10,19-20,24-25H2,1-2H3,(H,40,43);4H,1H2,2H3/b27-14-;/t34-,35+;/m0./s1
• InChIKey: JONGHGKPFVXGKN-CLDNVZDWSA-N
• XLogP: 6.34
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.91
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide?

The IUPAC name of buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide (CID 142954866) is buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide.

What is the SMILES notation for buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide?

The canonical SMILES for buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide is C=C=CC.CC/C1=C/CCCS(=O)(=O)N(C)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(-c4ccccn4)n3)cc1c2.

What is the InChIKey of buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide?

The InChIKey is JONGHGKPFVXGKN-CLDNVZDWSA-N. The full InChI is InChI=1S/C36H41N5O4S.C4H6/c1-3-27-14-8-10-19-46(44,45)41(2)31-22-28(27)21-29(23-31)36(43)40-34(20-26-12-5-4-6-13-26)35(42)25-37-24-30-15-11-17-33(39-30)32-16-7-9-18-38-32;1-3-4-2/h4-7,9,11-18,21-23,34-35,37,42H,3,8,10,19-20,24-25H2,1-2H3,(H,40,43);4H,1H2,2H3/b27-14-;/t34-,35+;/m0./s1.

What are the key properties of buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide?

buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide has a molecular weight of 693.91 g/mol, XLogP of 6.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,2-diene;(7Z)-8-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(6-pyridin-2-yl-2-pyridinyl)methylamino]butan-2-yl]-2-methyl-3,3-dioxo-3λ6-thia-2-azabicyclo[7.3.1]trideca-1(13),7,9,11-tetraene-11-carboxamide is sourced from PubChem (CID 142954866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).