lithium;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide

C136H153F12LiN32O33 — CID 158850453

About lithium;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide

lithium;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide (PubChem CID 158850453) has the molecular formula C136H153F12LiN32O33 and a molecular weight of 2998.83 g/mol. Its IUPAC name is lithium;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide
• PubChem CID: 158850453
• Molecular Formula: C136H153F12LiN32O33
• Molecular Weight: 2998.83 g/mol
• Exact Mass: 2997.12
• IUPAC Name: lithium;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide
• SMILES: C#CCCCC(=O)NCCCC[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.C#CCCCC(=O)O.CC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.COC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1.COC(=O)[C@H](CCCCN)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](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.[Li+].[OH-]
• InChI: InChI=1S/C35H37F3N8O8.C33H37F3N8O7.C27H31F3N8O6.C20H17F3N6O5.C15H22N2O4.C6H8O2.Li.H2O/c1-20(2)28(47)44-33-43-27-26(30(49)45-33)41-23(17-40-27)18-46(32(51)35(36,37)38)24-14-12-22(13-15-24)29(48)42-25(31(50)53-3)11-7-8-16-39-34(52)54-19-21-9-5-4-6-10-21;1-5-6-7-11-24(45)37-16-9-8-10-23(30(49)51-4)40-28(47)20-12-14-22(15-13-20)44(31(50)33(34,35)36)18-21-17-38-26-25(39-21)29(48)43-32(41-26)42-27(46)19(2)3;1-14(2)21(39)36-26-35-20-19(23(41)37-26)33-16(12-32-20)13-38(25(43)27(28,29)30)17-9-7-15(8-10-17)22(40)34-18(24(42)44-3)6-4-5-11-31;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;1-20-14(18)13(16)9-5-6-10-17-15(19)21-11-12-7-3-2-4-8-12;1-2-3-4-5-6(7)8;;/h4-6,9-10,12-15,17,20,25H,7-8,11,16,18-19H2,1-3H3,(H,39,52)(H,42,48)(H2,40,43,44,45,47,49);1,12-15,17,19,23H,6-11,16,18H2,2-4H3,(H,37,45)(H,40,47)(H2,38,41,42,43,46,48);7-10,12,14,18H,4-6,11,13,31H2,1-3H3,(H,34,40)(H2,32,35,36,37,39,41);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);1H,3-5H2,(H,7,8);;1H2/q;;;;;;+1;/p-1/t25-;23-;18-;;13-;;;/m000.0.../s1
• InChIKey: IZJPNNMBXUJYBE-KFRPQACISA-M
• XLogP: 9.73
• TPSA: 938.66 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 45
• Rotatable Bonds: 60
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2998.83
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide?

The IUPAC name of lithium;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide (CID 158850453) is lithium;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide.

What is the SMILES notation for lithium;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide?

The canonical SMILES for lithium;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide is C#CCCCC(=O)NCCCC[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.C#CCCCC(=O)O.CC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.COC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1.COC(=O)[C@H](CCCCN)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](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.[Li+].[OH-].

What is the InChIKey of lithium;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide?

The InChIKey is IZJPNNMBXUJYBE-KFRPQACISA-M. The full InChI is InChI=1S/C35H37F3N8O8.C33H37F3N8O7.C27H31F3N8O6.C20H17F3N6O5.C15H22N2O4.C6H8O2.Li.H2O/c1-20(2)28(47)44-33-43-27-26(30(49)45-33)41-23(17-40-27)18-46(32(51)35(36,37)38)24-14-12-22(13-15-24)29(48)42-25(31(50)53-3)11-7-8-16-39-34(52)54-19-21-9-5-4-6-10-21;1-5-6-7-11-24(45)37-16-9-8-10-23(30(49)51-4)40-28(47)20-12-14-22(15-13-20)44(31(50)33(34,35)36)18-21-17-38-26-25(39-21)29(48)43-32(41-26)42-27(46)19(2)3;1-14(2)21(39)36-26-35-20-19(23(41)37-26)33-16(12-32-20)13-38(25(43)27(28,29)30)17-9-7-15(8-10-17)22(40)34-18(24(42)44-3)6-4-5-11-31;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;1-20-14(18)13(16)9-5-6-10-17-15(19)21-11-12-7-3-2-4-8-12;1-2-3-4-5-6(7)8;;/h4-6,9-10,12-15,17,20,25H,7-8,11,16,18-19H2,1-3H3,(H,39,52)(H,42,48)(H2,40,43,44,45,47,49);1,12-15,17,19,23H,6-11,16,18H2,2-4H3,(H,37,45)(H,40,47)(H2,38,41,42,43,46,48);7-10,12,14,18H,4-6,11,13,31H2,1-3H3,(H,34,40)(H2,32,35,36,37,39,41);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);1H,3-5H2,(H,7,8);;1H2/q;;;;;;+1;/p-1/t25-;23-;18-;;13-;;;/m000.0.../s1.

What are the key properties of lithium;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide?

lithium;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide has a molecular weight of 2998.83 g/mol, XLogP of 9.73, 60 rotatable bonds, 18 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide is sourced from PubChem (CID 158850453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).