4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid

C100H124F9N23O27S2 — CID 157126166

About 4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid

4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 157126166) has the molecular formula C100H124F9N23O27S2 and a molecular weight of 2315.34 g/mol. Its IUPAC name is 4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
• PubChem CID: 157126166
• Molecular Formula: C100H124F9N23O27S2
• Molecular Weight: 2315.34 g/mol
• Exact Mass: 2313.83
• IUPAC Name: 4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
• SMILES: CC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.CC[C@@H]1C[C@@H](O)CN1C(=O)CCC(C)(C)SSCCN.COC(=O)[C@@H](N)CCC(=O)OC(C)(C)C.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C30H34F3N7O8.C26H26F3N7O8.C20H17F3N6O5.C14H28N2O2S2.C10H19NO4/c1-15(2)23(42)38-28-37-22-21(25(44)39-28)35-17(13-34-22)14-40(27(46)30(31,32)33)18-9-7-16(8-10-18)24(43)36-19(26(45)47-6)11-12-20(41)48-29(3,4)5;1-12(2)20(39)34-25-33-19-18(22(41)35-25)31-14(10-30-19)11-36(24(43)26(27,28)29)15-6-4-13(5-7-15)21(40)32-16(23(42)44-3)8-9-17(37)38;1-9(2)15(30)27-19-26-14-13(16(31)28-19)25-11(7-24-14)8-29(18(34)20(21,22)23)12-5-3-10(4-6-12)17(32)33;1-4-11-9-12(17)10-16(11)13(18)5-6-14(2,3)20-19-8-7-15;1-10(2,3)15-8(12)6-5-7(11)9(13)14-4/h7-10,13,15,19H,11-12,14H2,1-6H3,(H,36,43)(H2,34,37,38,39,42,44);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);11-12,17H,4-10,15H2,1-3H3;7H,5-6,11H2,1-4H3/t19-;16-;;11-,12-;7-/m00.10/s1
• InChIKey: AINJZZBSEROQBV-JIQGEDHUSA-N
• XLogP: 9.30
• TPSA: 719.70 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 38
• Rotatable Bonds: 40
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2315.34
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?

The IUPAC name of 4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 157126166) is 4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.

What is the SMILES notation for 4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?

The canonical SMILES for 4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid is CC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.CC[C@@H]1C[C@@H](O)CN1C(=O)CCC(C)(C)SSCCN.COC(=O)[C@@H](N)CCC(=O)OC(C)(C)C.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.

What is the InChIKey of 4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?

The InChIKey is AINJZZBSEROQBV-JIQGEDHUSA-N. The full InChI is InChI=1S/C30H34F3N7O8.C26H26F3N7O8.C20H17F3N6O5.C14H28N2O2S2.C10H19NO4/c1-15(2)23(42)38-28-37-22-21(25(44)39-28)35-17(13-34-22)14-40(27(46)30(31,32)33)18-9-7-16(8-10-18)24(43)36-19(26(45)47-6)11-12-20(41)48-29(3,4)5;1-12(2)20(39)34-25-33-19-18(22(41)35-25)31-14(10-30-19)11-36(24(43)26(27,28)29)15-6-4-13(5-7-15)21(40)32-16(23(42)44-3)8-9-17(37)38;1-9(2)15(30)27-19-26-14-13(16(31)28-19)25-11(7-24-14)8-29(18(34)20(21,22)23)12-5-3-10(4-6-12)17(32)33;1-4-11-9-12(17)10-16(11)13(18)5-6-14(2,3)20-19-8-7-15;1-10(2,3)15-8(12)6-5-7(11)9(13)14-4/h7-10,13,15,19H,11-12,14H2,1-6H3,(H,36,43)(H2,34,37,38,39,42,44);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);11-12,17H,4-10,15H2,1-3H3;7H,5-6,11H2,1-4H3/t19-;16-;;11-,12-;7-/m00.10/s1.

What are the key properties of 4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?

4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 2315.34 g/mol, XLogP of 9.30, 40 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 157126166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).