S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate

C49H100N6O6P2S2 — CID 91234028

About S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate

S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate (PubChem CID 91234028) has the molecular formula C49H100N6O6P2S2 and a molecular weight of 995.46 g/mol. Its IUPAC name is S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate.

Molecular Properties

• Compound Name: S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate
• PubChem CID: 91234028
• Molecular Formula: C49H100N6O6P2S2
• Molecular Weight: 995.46 g/mol
• Exact Mass: 994.66
• IUPAC Name: S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate
• SMILES: [H]/N=C(\C)C(C)C(=O)SCCCOCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)CCC(C)N(C(C)C)P(OCCCOCSC(=O)CCN1C(C)(C)CCCC1(C)C)N(C(C)C)C(C)C
• InChI: InChI=1S/C49H100N6O6P2S2/c1-36(2)52(37(3)4)62(60-32-22-30-59-35-65-46(56)26-29-51-48(17,18)27-21-28-49(51,19)20)54(40(9)10)42(13)24-25-43(14)55(41(11)12)63(53(38(5)6)39(7)8)61-34-58-31-23-33-64-47(57)44(15)45(16)50/h36-44,50H,21-35H2,1-20H3/b50-45+
• InChIKey: UQQZMQZDZNPGPS-CWVPRGGHSA-N
• XLogP: 13.05
• TPSA: 111.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.46
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate?

The IUPAC name of S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate (CID 91234028) is S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate.

What is the SMILES notation for S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate?

The canonical SMILES for S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate is [H]/N=C(\C)C(C)C(=O)SCCCOCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)CCC(C)N(C(C)C)P(OCCCOCSC(=O)CCN1C(C)(C)CCCC1(C)C)N(C(C)C)C(C)C.

What is the InChIKey of S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate?

The InChIKey is UQQZMQZDZNPGPS-CWVPRGGHSA-N. The full InChI is InChI=1S/C49H100N6O6P2S2/c1-36(2)52(37(3)4)62(60-32-22-30-59-35-65-46(56)26-29-51-48(17,18)27-21-28-49(51,19)20)54(40(9)10)42(13)24-25-43(14)55(41(11)12)63(53(38(5)6)39(7)8)61-34-58-31-23-33-64-47(57)44(15)45(16)50/h36-44,50H,21-35H2,1-20H3/b50-45+.

What are the key properties of S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate?

S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate has a molecular weight of 995.46 g/mol, XLogP of 13.05, 34 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-[[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[3-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propanoylsulfanylmethoxy]propoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxymethoxy]propyl] 3-imino-2-methylbutanethioate is sourced from PubChem (CID 91234028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).