(4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane

C115H147N12O26P5 — CID 161192797

About (4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane

(4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane (PubChem CID 161192797) has the molecular formula C115H147N12O26P5 and a molecular weight of 2268.37 g/mol. Its IUPAC name is (4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane.

Molecular Properties

• Compound Name: (4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane
• PubChem CID: 161192797
• Molecular Formula: C115H147N12O26P5
• Molecular Weight: 2268.37 g/mol
• Exact Mass: 2266.92
• IUPAC Name: (4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane
• SMILES: C1CNCCNCCN1.CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CC(C)C)OC(C)=O.CCc1cc(C#Cc2ccc(OCC(C)=O)cc2)cc(P(C)(C)=O)n1.[H]P=P(C)(C)c1cc(C#Cc2ccc(OCC(C)=O)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OCC(=O)NN[C@@H](CCC(=O)O)C(=O)C(C)=O)cc4)cc(P(C)(C)=O)n3)CCN(Cc3cc(C#Cc4ccc(OCC(C)=O)cc4)cc(P(C)(=O)OCC)n3)CC2)n1
• InChI: InChI=1S/C70H80N8O13P4.C20H22NO3P.C19H30O10.C6H15N3/c1-10-91-95(9,87)68-42-57(16-13-54-19-25-62(26-20-54)89-47-50(3)80)39-60(73-68)45-78-35-32-76(31-33-77(34-36-78)44-59-38-56(41-67(72-59)94(7,8)92)15-12-53-17-23-61(24-18-53)88-46-49(2)79)43-58-37-55(40-66(71-58)93(5,6)86)14-11-52-21-27-63(28-22-52)90-48-65(82)75-74-64(29-30-69(83)84)70(85)51(4)81;1-5-18-12-17(13-20(21-18)25(3,4)23)7-6-16-8-10-19(11-9-16)24-14-15(2)22;1-10(2)8-16(26-12(4)21)18(28-14(6)23)19(29-15(7)24)17(27-13(5)22)9-25-11(3)20;1-2-8-5-6-9-4-3-7-1/h17-28,37-42,64,74,92H,10,29-36,43-48H2,1-9H3,(H,75,82)(H,83,84);8-13H,5,14H2,1-4H3;10,16-19H,8-9H2,1-7H3;7-9H,1-6H2/t64-,95?;;16-,17+,18+,19+;/m0.1./s1
• InChIKey: UTYHIKSWXMSOSL-ALJZUHIBSA-N
• XLogP: 10.35
• TPSA: 490.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 43
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2268.37
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane?

The IUPAC name of (4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane (CID 161192797) is (4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane.

What is the SMILES notation for (4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane?

The canonical SMILES for (4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane is C1CNCCNCCN1.CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CC(C)C)OC(C)=O.CCc1cc(C#Cc2ccc(OCC(C)=O)cc2)cc(P(C)(C)=O)n1.[H]P=P(C)(C)c1cc(C#Cc2ccc(OCC(C)=O)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OCC(=O)NN[C@@H](CCC(=O)O)C(=O)C(C)=O)cc4)cc(P(C)(C)=O)n3)CCN(Cc3cc(C#Cc4ccc(OCC(C)=O)cc4)cc(P(C)(=O)OCC)n3)CC2)n1.

What is the InChIKey of (4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane?

The InChIKey is UTYHIKSWXMSOSL-ALJZUHIBSA-N. The full InChI is InChI=1S/C70H80N8O13P4.C20H22NO3P.C19H30O10.C6H15N3/c1-10-91-95(9,87)68-42-57(16-13-54-19-25-62(26-20-54)89-47-50(3)80)39-60(73-68)45-78-35-32-76(31-33-77(34-36-78)44-59-38-56(41-67(72-59)94(7,8)92)15-12-53-17-23-61(24-18-53)88-46-49(2)79)43-58-37-55(40-66(71-58)93(5,6)86)14-11-52-21-27-63(28-22-52)90-48-65(82)75-74-64(29-30-69(83)84)70(85)51(4)81;1-5-18-12-17(13-20(21-18)25(3,4)23)7-6-16-8-10-19(11-9-16)24-14-15(2)22;1-10(2)8-16(26-12(4)21)18(28-14(6)23)19(29-15(7)24)17(27-13(5)22)9-25-11(3)20;1-2-8-5-6-9-4-3-7-1/h17-28,37-42,64,74,92H,10,29-36,43-48H2,1-9H3,(H,75,82)(H,83,84);8-13H,5,14H2,1-4H3;10,16-19H,8-9H2,1-7H3;7-9H,1-6H2/t64-,95?;;16-,17+,18+,19+;/m0.1./s1.

What are the key properties of (4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane?

(4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane has a molecular weight of 2268.37 g/mol, XLogP of 10.35, 43 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-[2-[4-[2-[2-[[4-[[6-[dimethyl(phosphanylidene)-λ5-phosphanyl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-7-[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-oxopropoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetyl]hydrazinyl]-5,6-dioxoheptanoic acid;1-[4-[2-(2-dimethylphosphoryl-6-ethyl-4-pyridinyl)ethynyl]phenoxy]propan-2-one;[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate;1,4,7-triazonane is sourced from PubChem (CID 161192797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).