1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one

C111H207N9O26P2S3 — CID 157416981

About 1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one

1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one (PubChem CID 157416981) has the molecular formula C111H207N9O26P2S3 and a molecular weight of 2242.06 g/mol. Its IUPAC name is 1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one.

Molecular Properties

• Compound Name: 1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one
• PubChem CID: 157416981
• Molecular Formula: C111H207N9O26P2S3
• Molecular Weight: 2242.06 g/mol
• Exact Mass: 2240.38
• IUPAC Name: 1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one
• SMILES: CC(=O)CCCCCCC(=O)CN(CC(=O)CCCCCCC(=O)N1C[C@H](OC(C)C)C[C@H]1COC(C)C)C(C)C.CC(C)CCC(=O)N1C[C@H](O)C[C@H]1COP(=O)(O)O[C@@H]1C[C@@H](COC(C)C)N(C(=O)CCCSC(C)C)C1.CC(C)NCCCCCC(=O)N1C[C@H](OP(=O)(O)OC[C@@H]2C[C@@H](C)CN2C(=O)CCC(=O)CCCNC(C)C)C[C@H]1COC(C)C.CC(C)OC[C@@H]1C[C@@H](OC(C)C)CN1C(=O)CSSCCC(=O)C(C)C
• InChI: InChI=1S/C33H63N4O8P.C33H60N2O6.C26H49N2O8PS.C19H35NO4S2/c1-24(2)34-16-10-8-9-13-32(39)37-21-31(19-29(37)22-43-26(5)6)45-46(41,42)44-23-28-18-27(7)20-36(28)33(40)15-14-30(38)12-11-17-35-25(3)4;1-25(2)34(21-30(37)17-13-9-8-12-16-28(7)36)22-31(38)18-14-10-11-15-19-33(39)35-23-32(41-27(5)6)20-29(35)24-40-26(3)4;1-18(2)9-10-26(31)27-14-23(29)12-21(27)17-35-37(32,33)36-24-13-22(16-34-19(3)4)28(15-24)25(30)8-7-11-38-20(5)6;1-13(2)18(21)7-8-25-26-12-19(22)20-10-17(24-15(5)6)9-16(20)11-23-14(3)4/h24-29,31,34-35H,8-23H2,1-7H3,(H,41,42);25-27,29,32H,8-24H2,1-7H3;18-24,29H,7-17H2,1-6H3,(H,32,33);13-17H,7-12H2,1-6H3/t27-,28+,29+,31-;29-,32+;21-,22-,23+,24+;16-,17+/m1000/s1
• InChIKey: BOYSCTWQWATSID-CHFQVFEJSA-N
• XLogP: 18.00
• TPSA: 421.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 75
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2242.06
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one?

The IUPAC name of 1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one (CID 157416981) is 1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one.

What is the SMILES notation for 1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one?

The canonical SMILES for 1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one is CC(=O)CCCCCCC(=O)CN(CC(=O)CCCCCCC(=O)N1C[C@H](OC(C)C)C[C@H]1COC(C)C)C(C)C.CC(C)CCC(=O)N1C[C@H](O)C[C@H]1COP(=O)(O)O[C@@H]1C[C@@H](COC(C)C)N(C(=O)CCCSC(C)C)C1.CC(C)NCCCCCC(=O)N1C[C@H](OP(=O)(O)OC[C@@H]2C[C@@H](C)CN2C(=O)CCC(=O)CCCNC(C)C)C[C@H]1COC(C)C.CC(C)OC[C@@H]1C[C@@H](OC(C)C)CN1C(=O)CSSCCC(=O)C(C)C.

What is the InChIKey of 1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one?

The InChIKey is BOYSCTWQWATSID-CHFQVFEJSA-N. The full InChI is InChI=1S/C33H63N4O8P.C33H60N2O6.C26H49N2O8PS.C19H35NO4S2/c1-24(2)34-16-10-8-9-13-32(39)37-21-31(19-29(37)22-43-26(5)6)45-46(41,42)44-23-28-18-27(7)20-36(28)33(40)15-14-30(38)12-11-17-35-25(3)4;1-25(2)34(21-30(37)17-13-9-8-12-16-28(7)36)22-31(38)18-14-10-11-15-19-33(39)35-23-32(41-27(5)6)20-29(35)24-40-26(3)4;1-18(2)9-10-26(31)27-14-23(29)12-21(27)17-35-37(32,33)36-24-13-22(16-34-19(3)4)28(15-24)25(30)8-7-11-38-20(5)6;1-13(2)18(21)7-8-25-26-12-19(22)20-10-17(24-15(5)6)9-16(20)11-23-14(3)4/h24-29,31,34-35H,8-23H2,1-7H3,(H,41,42);25-27,29,32H,8-24H2,1-7H3;18-24,29H,7-17H2,1-6H3,(H,32,33);13-17H,7-12H2,1-6H3/t27-,28+,29+,31-;29-,32+;21-,22-,23+,24+;16-,17+/m1000/s1.

What are the key properties of 1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one?

1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one has a molecular weight of 2242.06 g/mol, XLogP of 18.00, 75 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one is sourced from PubChem (CID 157416981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).