(4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride

C106H134ClN37O22 — CID 158161566

IUPAC(4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.CN(Cc1cnc2nc(N)nc(NC(=O)OC(C)(C)C)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)cc1.COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC(C)(C)C.COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(NC(=O)OC(C)(C)C)c3n2)cc1)C(=O)OC(C)(C)C.Cl.Nc1nc(N)c2nc(CO)cnc2n1
InChIInChI=1S/C30H40N8O7.C29H38N8O7.C25H32N8O5.C15H15N7O2.C7H8N6O.ClH/c1-29(2,3)44-26(41)20(13-14-21(39)43-8)34-25(40)17-9-11-19(12-10-17)38(7)16-18-15-32-23-22(33-18)24(36-27(31)35-23)37-28(42)45-30(4,5)6;1-28(2,3)43-25(41)19(12-13-20(38)39)33-24(40)16-8-10-18(11-9-16)37(7)15-17-14-31-22-21(32-17)23(35-26(30)34-22)36-27(42)44-29(4,5)6;1-25(2,3)38-23(36)17(10-11-18(34)37-5)30-22(35)14-6-8-16(9-7-14)33(4)13-15-12-28-21-19(29-15)20(26)31-24(27)32-21;1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13;8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4;/h9-12,15,20H,13-14,16H2,1-8H3,(H,34,40)(H3,31,32,35,36,37,42);8-11,14,19H,12-13,15H2,1-7H3,(H,33,40)(H,38,39)(H3,30,31,34,35,36,42);6-9,12,17H,10-11,13H2,1-5H3,(H,30,35)(H4,26,27,28,31,32);2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21);1,14H,2H2,(H4,8,9,10,12,13);1H/t20-;19-;17-;;;/m000.../s1
InChIKeyUXOBGXJYHJGLAD-OSABYGSRSA-N
MW2313.93 g/mol
LogP8.70
Rot. Bonds34

About (4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride

(4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride (PubChem CID 158161566) has the molecular formula C106H134ClN37O22 and a molecular weight of 2313.93 g/mol. Its IUPAC name is (4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name(4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride
PubChem CID158161566
Molecular FormulaC106H134ClN37O22
Molecular Weight2313.93 g/mol
Exact Mass2312.02
IUPAC Name(4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.CN(Cc1cnc2nc(N)nc(NC(=O)OC(C)(C)C)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)cc1.COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC(C)(C)C.COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(NC(=O)OC(C)(C)C)c3n2)cc1)C(=O)OC(C)(C)C.Cl.Nc1nc(N)c2nc(CO)cnc2n1
InChIInChI=1S/C30H40N8O7.C29H38N8O7.C25H32N8O5.C15H15N7O2.C7H8N6O.ClH/c1-29(2,3)44-26(41)20(13-14-21(39)43-8)34-25(40)17-9-11-19(12-10-17)38(7)16-18-15-32-23-22(33-18)24(36-27(31)35-23)37-28(42)45-30(4,5)6;1-28(2,3)43-25(41)19(12-13-20(38)39)33-24(40)16-8-10-18(11-9-16)37(7)15-17-14-31-22-21(32-17)23(35-26(30)34-22)36-27(42)44-29(4,5)6;1-25(2,3)38-23(36)17(10-11-18(34)37-5)30-22(35)14-6-8-16(9-7-14)33(4)13-15-12-28-21-19(29-15)20(26)31-24(27)32-21;1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13;8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4;/h9-12,15,20H,13-14,16H2,1-8H3,(H,34,40)(H3,31,32,35,36,37,42);8-11,14,19H,12-13,15H2,1-7H3,(H,33,40)(H,38,39)(H3,30,31,34,35,36,42);6-9,12,17H,10-11,13H2,1-5H3,(H,30,35)(H4,26,27,28,31,32);2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21);1,14H,2H2,(H4,8,9,10,12,13);1H/t20-;19-;17-;;;/m000.../s1
InChIKeyUXOBGXJYHJGLAD-OSABYGSRSA-N
XLogP8.70
TPSA869.21 Ų
H-Bond Donors16
H-Bond Acceptors52
Rotatable Bonds34
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002313.93
LogP ≤ 58.70
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

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

Analyze (4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride?
The IUPAC name of (4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride (CID 158161566) is (4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride.
What is the SMILES notation for (4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride?
The canonical SMILES for (4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.CN(Cc1cnc2nc(N)nc(NC(=O)OC(C)(C)C)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)cc1.COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC(C)(C)C.COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(NC(=O)OC(C)(C)C)c3n2)cc1)C(=O)OC(C)(C)C.Cl.Nc1nc(N)c2nc(CO)cnc2n1.
What is the InChIKey of (4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride?
The InChIKey is UXOBGXJYHJGLAD-OSABYGSRSA-N. The full InChI is InChI=1S/C30H40N8O7.C29H38N8O7.C25H32N8O5.C15H15N7O2.C7H8N6O.ClH/c1-29(2,3)44-26(41)20(13-14-21(39)43-8)34-25(40)17-9-11-19(12-10-17)38(7)16-18-15-32-23-22(33-18)24(36-27(31)35-23)37-28(42)45-30(4,5)6;1-28(2,3)43-25(41)19(12-13-20(38)39)33-24(40)16-8-10-18(11-9-16)37(7)15-17-14-31-22-21(32-17)23(35-26(30)34-22)36-27(42)44-29(4,5)6;1-25(2,3)38-23(36)17(10-11-18(34)37-5)30-22(35)14-6-8-16(9-7-14)33(4)13-15-12-28-21-19(29-15)20(26)31-24(27)32-21;1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13;8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4;/h9-12,15,20H,13-14,16H2,1-8H3,(H,34,40)(H3,31,32,35,36,37,42);8-11,14,19H,12-13,15H2,1-7H3,(H,33,40)(H,38,39)(H3,30,31,34,35,36,42);6-9,12,17H,10-11,13H2,1-5H3,(H,30,35)(H4,26,27,28,31,32);2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21);1,14H,2H2,(H4,8,9,10,12,13);1H/t20-;19-;17-;;;/m000.../s1.
What are the key properties of (4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride?
(4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride has a molecular weight of 2313.93 g/mol, XLogP of 8.70, 34 rotatable bonds, 16 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride is sourced from PubChem (CID 158161566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).