(4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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;methyl 2-amino-3-sulfanylpropanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid

C111H117F12N29O35S2 — CID 157200601

About (4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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;methyl 2-amino-3-sulfanylpropanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid

(4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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;methyl 2-amino-3-sulfanylpropanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 157200601) has the molecular formula C111H117F12N29O35S2 and a molecular weight of 2709.43 g/mol. Its IUPAC name is (4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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;methyl 2-amino-3-sulfanylpropanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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;methyl 2-amino-3-sulfanylpropanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
• PubChem CID: 157200601
• Molecular Formula: C111H117F12N29O35S2
• Molecular Weight: 2709.43 g/mol
• Exact Mass: 2707.75
• IUPAC Name: (4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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;methyl 2-amino-3-sulfanylpropanoate;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)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)ON4C(=O)CCC4=O)cc3)nc2c(=O)[nH]1.COC(=O)C(N)CS.COC(=O)[C@@H](CS)CC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC.COC(=O)[C@@H](N)CCC(=O)O.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
• InChI: InChI=1S/C31H34F3N7O9S.C26H26F3N7O8.C24H20F3N7O7.C20H17F3N6O5.C6H11NO4.C4H9NO2S/c1-15(2)24(43)39-30-38-23-22(26(45)40-30)36-18(12-35-23)13-41(29(48)31(32,33)34)19-7-5-16(6-8-19)25(44)37-21(28(47)50-4)10-9-20(42)11-17(14-51)27(46)49-3;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;1-11(2)19(37)31-23-30-18-17(20(38)32-23)29-13(9-28-18)10-33(22(40)24(25,26)27)14-5-3-12(4-6-14)21(39)41-34-15(35)7-8-16(34)36;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;1-11-6(10)4(7)2-3-5(8)9;1-7-4(6)3(5)2-8/h5-8,12,15,17,21,51H,9-11,13-14H2,1-4H3,(H,37,44)(H2,35,38,39,40,43,45);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);3-6,9,11H,7-8,10H2,1-2H3,(H2,28,30,31,32,37,38);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);4H,2-3,7H2,1H3,(H,8,9);3,8H,2,5H2,1H3/t17-,21+;16-;;;4-;/m10..0./s1
• InChIKey: AQTFJHWVXXQQHV-IDMJEWLQSA-N
• XLogP: 6.17
• TPSA: 918.15 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 48
• Rotatable Bonds: 45
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2709.43
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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;methyl 2-amino-3-sulfanylpropanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?

The IUPAC name of (4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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;methyl 2-amino-3-sulfanylpropanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 157200601) is (4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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;methyl 2-amino-3-sulfanylpropanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.

What is the SMILES notation for (4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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;methyl 2-amino-3-sulfanylpropanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?

The canonical SMILES for (4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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;methyl 2-amino-3-sulfanylpropanoate;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)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)ON4C(=O)CCC4=O)cc3)nc2c(=O)[nH]1.COC(=O)C(N)CS.COC(=O)[C@@H](CS)CC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC.COC(=O)[C@@H](N)CCC(=O)O.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.

What is the InChIKey of (4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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;methyl 2-amino-3-sulfanylpropanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?

The InChIKey is AQTFJHWVXXQQHV-IDMJEWLQSA-N. The full InChI is InChI=1S/C31H34F3N7O9S.C26H26F3N7O8.C24H20F3N7O7.C20H17F3N6O5.C6H11NO4.C4H9NO2S/c1-15(2)24(43)39-30-38-23-22(26(45)40-30)36-18(12-35-23)13-41(29(48)31(32,33)34)19-7-5-16(6-8-19)25(44)37-21(28(47)50-4)10-9-20(42)11-17(14-51)27(46)49-3;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;1-11(2)19(37)31-23-30-18-17(20(38)32-23)29-13(9-28-18)10-33(22(40)24(25,26)27)14-5-3-12(4-6-14)21(39)41-34-15(35)7-8-16(34)36;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;1-11-6(10)4(7)2-3-5(8)9;1-7-4(6)3(5)2-8/h5-8,12,15,17,21,51H,9-11,13-14H2,1-4H3,(H,37,44)(H2,35,38,39,40,43,45);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);3-6,9,11H,7-8,10H2,1-2H3,(H2,28,30,31,32,37,38);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);4H,2-3,7H2,1H3,(H,8,9);3,8H,2,5H2,1H3/t17-,21+;16-;;;4-;/m10..0./s1.

What are the key properties of (4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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;methyl 2-amino-3-sulfanylpropanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?

(4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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;methyl 2-amino-3-sulfanylpropanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 2709.43 g/mol, XLogP of 6.17, 45 rotatable bonds, 17 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-methoxy-5-oxopentanoic acid;dimethyl (2S,7S)-7-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxo-2-(sulfanylmethyl)octanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoate;(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;methyl 2-amino-3-sulfanylpropanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 157200601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).