buta-1,3-diene;[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[6-(1-methoxyethyl)-1,2-dihydropyridin-5-yl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane

C57H83N7O7 — CID 169183537

About buta-1,3-diene;[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[6-(1-methoxyethyl)-1,2-dihydropyridin-5-yl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane

buta-1,3-diene;[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[6-(1-methoxyethyl)-1,2-dihydropyridin-5-yl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane (PubChem CID 169183537) has the molecular formula C57H83N7O7 and a molecular weight of 978.33 g/mol. Its IUPAC name is buta-1,3-diene;[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[6-(1-methoxyethyl)-1,2-dihydropyridin-5-yl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane.

Molecular Properties

• Compound Name: buta-1,3-diene;[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[6-(1-methoxyethyl)-1,2-dihydropyridin-5-yl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane
• PubChem CID: 169183537
• Molecular Formula: C57H83N7O7
• Molecular Weight: 978.33 g/mol
• Exact Mass: 977.64
• IUPAC Name: buta-1,3-diene;[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[6-(1-methoxyethyl)-1,2-dihydropyridin-5-yl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane
• SMILES: C=CC=C.CC.CCn1c(C2=C(C(C)OC)NCC=C2)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C(=O)C4CN(C)C5COCC45)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C51H71N7O7.C4H6.C2H6/c1-10-57-43-19-18-36(25-38(43)39(26-51(5,6)30-65-31-59)47(57)37-17-14-20-52-45(37)33(4)63-9)35-16-13-15-34(23-35)24-42(50(62)58-22-12-11-21-53-58)54-48(60)46(32(2)3)56(8)49(61)40-27-55(7)44-29-64-28-41(40)44;1-3-4-2;1-2/h13-19,23,25,31-33,40-42,44,46,52-53H,10-12,20-22,24,26-30H2,1-9H3,(H,54,60);3-4H,1-2H2;1-2H3
• InChIKey: XEPDWPSRQFJFKJ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 146.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.33
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[6-(1-methoxyethyl)-1,2-dihydropyridin-5-yl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane?

The IUPAC name of buta-1,3-diene;[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[6-(1-methoxyethyl)-1,2-dihydropyridin-5-yl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane (CID 169183537) is buta-1,3-diene;[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[6-(1-methoxyethyl)-1,2-dihydropyridin-5-yl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane.

What is the SMILES notation for buta-1,3-diene;[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[6-(1-methoxyethyl)-1,2-dihydropyridin-5-yl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane?

The canonical SMILES for buta-1,3-diene;[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[6-(1-methoxyethyl)-1,2-dihydropyridin-5-yl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane is C=CC=C.CC.CCn1c(C2=C(C(C)OC)NCC=C2)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C(=O)C4CN(C)C5COCC45)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of buta-1,3-diene;[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[6-(1-methoxyethyl)-1,2-dihydropyridin-5-yl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane?

The InChIKey is XEPDWPSRQFJFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H71N7O7.C4H6.C2H6/c1-10-57-43-19-18-36(25-38(43)39(26-51(5,6)30-65-31-59)47(57)37-17-14-20-52-45(37)33(4)63-9)35-16-13-15-34(23-35)24-42(50(62)58-22-12-11-21-53-58)54-48(60)46(32(2)3)56(8)49(61)40-27-55(7)44-29-64-28-41(40)44;1-3-4-2;1-2/h13-19,23,25,31-33,40-42,44,46,52-53H,10-12,20-22,24,26-30H2,1-9H3,(H,54,60);3-4H,1-2H2;1-2H3.

What are the key properties of buta-1,3-diene;[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[6-(1-methoxyethyl)-1,2-dihydropyridin-5-yl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane?

buta-1,3-diene;[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[6-(1-methoxyethyl)-1,2-dihydropyridin-5-yl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane has a molecular weight of 978.33 g/mol, XLogP of 7.57, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[6-(1-methoxyethyl)-1,2-dihydropyridin-5-yl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane is sourced from PubChem (CID 169183537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).