[(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone

C81H156N6O20P2S5 — CID 161320566

IUPAC[(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
SMILESC.C.CC(C)CCC(=O)N1C[C@H](C)C[C@H]1COP(=O)(O)O[C@@H]1C[C@@H](COC(C)C)N(C(=O)CCCSC(C)C)C1.CC(C)CCCSSCC(=O)N1C[C@H](OC(C)C)C[C@H]1COC(C)C.CC(C)NCCCC(=O)CCC(=O)N1C[C@H](O)C[C@H]1COP(=O)(O)O[C@@H]1C[C@@H](COC(C)C)N(C(=O)CCCSSCCC(=O)C(C)C)C1
InChIInChI=1S/C33H60N3O10PS2.C27H51N2O7PS.C19H37NO3S2.2CH4/c1-23(2)31(39)13-16-49-48-15-8-10-32(40)36-20-30(18-27(36)21-44-25(5)6)46-47(42,43)45-22-26-17-29(38)19-35(26)33(41)12-11-28(37)9-7-14-34-24(3)4;1-19(2)10-11-27(31)28-15-22(7)13-23(28)18-35-37(32,33)36-25-14-24(17-34-20(3)4)29(16-25)26(30)9-8-12-38-21(5)6;1-14(2)8-7-9-24-25-13-19(21)20-11-18(23-16(5)6)10-17(20)12-22-15(3)4;;/h23-27,29-30,34,38H,7-22H2,1-6H3,(H,42,43);19-25H,8-18H2,1-7H3,(H,32,33);14-18H,7-13H2,1-6H3;2*1H4/t26-,27-,29+,30+;22-,23+,24+,25-;17-,18+;;/m010../s1
InChIKeyVKBWDVXYAPCUFL-WYFKMPCTSA-N
MW1756.44 g/mol
LogP15.39
Rot. Bonds53

About [(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone

[(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 161320566) has the molecular formula C81H156N6O20P2S5 and a molecular weight of 1756.44 g/mol. Its IUPAC name is [(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name[(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID161320566
Molecular FormulaC81H156N6O20P2S5
Molecular Weight1756.44 g/mol
Exact Mass1754.95
IUPAC Name[(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
SMILESC.C.CC(C)CCC(=O)N1C[C@H](C)C[C@H]1COP(=O)(O)O[C@@H]1C[C@@H](COC(C)C)N(C(=O)CCCSC(C)C)C1.CC(C)CCCSSCC(=O)N1C[C@H](OC(C)C)C[C@H]1COC(C)C.CC(C)NCCCC(=O)CCC(=O)N1C[C@H](O)C[C@H]1COP(=O)(O)O[C@@H]1C[C@@H](COC(C)C)N(C(=O)CCCSSCCC(=O)C(C)C)C1
InChIInChI=1S/C33H60N3O10PS2.C27H51N2O7PS.C19H37NO3S2.2CH4/c1-23(2)31(39)13-16-49-48-15-8-10-32(40)36-20-30(18-27(36)21-44-25(5)6)46-47(42,43)45-22-26-17-29(38)19-35(26)33(41)12-11-28(37)9-7-14-34-24(3)4;1-19(2)10-11-27(31)28-15-22(7)13-23(28)18-35-37(32,33)36-25-14-24(17-34-20(3)4)29(16-25)26(30)9-8-12-38-21(5)6;1-14(2)8-7-9-24-25-13-19(21)20-11-18(23-16(5)6)10-17(20)12-22-15(3)4;;/h23-27,29-30,34,38H,7-22H2,1-6H3,(H,42,43);19-25H,8-18H2,1-7H3,(H,32,33);14-18H,7-13H2,1-6H3;2*1H4/t26-,27-,29+,30+;22-,23+,24+,25-;17-,18+;;/m010../s1
InChIKeyVKBWDVXYAPCUFL-WYFKMPCTSA-N
XLogP15.39
TPSA316.39 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds53
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001756.44
LogP ≤ 515.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

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'}

Analyze [(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of [(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone (CID 161320566) is [(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for [(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for [(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone is C.C.CC(C)CCC(=O)N1C[C@H](C)C[C@H]1COP(=O)(O)O[C@@H]1C[C@@H](COC(C)C)N(C(=O)CCCSC(C)C)C1.CC(C)CCCSSCC(=O)N1C[C@H](OC(C)C)C[C@H]1COC(C)C.CC(C)NCCCC(=O)CCC(=O)N1C[C@H](O)C[C@H]1COP(=O)(O)O[C@@H]1C[C@@H](COC(C)C)N(C(=O)CCCSSCCC(=O)C(C)C)C1.
What is the InChIKey of [(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is VKBWDVXYAPCUFL-WYFKMPCTSA-N. The full InChI is InChI=1S/C33H60N3O10PS2.C27H51N2O7PS.C19H37NO3S2.2CH4/c1-23(2)31(39)13-16-49-48-15-8-10-32(40)36-20-30(18-27(36)21-44-25(5)6)46-47(42,43)45-22-26-17-29(38)19-35(26)33(41)12-11-28(37)9-7-14-34-24(3)4;1-19(2)10-11-27(31)28-15-22(7)13-23(28)18-35-37(32,33)36-25-14-24(17-34-20(3)4)29(16-25)26(30)9-8-12-38-21(5)6;1-14(2)8-7-9-24-25-13-19(21)20-11-18(23-16(5)6)10-17(20)12-22-15(3)4;;/h23-27,29-30,34,38H,7-22H2,1-6H3,(H,42,43);19-25H,8-18H2,1-7H3,(H,32,33);14-18H,7-13H2,1-6H3;2*1H4/t26-,27-,29+,30+;22-,23+,24+,25-;17-,18+;;/m010../s1.
What are the key properties of [(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
[(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 1756.44 g/mol, XLogP of 15.39, 53 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 161320566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).