4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane

C138H204N22O38 — CID 167614343

IUPAC4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane
SMILESC1CCOC1.C1CCOC1.CC(=O)N(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)CCCCCN.COC(=O)[C@@H](C)CCC(=O)CCCCCCC(=O)OC(C)(C)C.COC(=O)[C@@H](C)CCC(=O)O.COC(=O)[C@@H](N)CCC(=O)CCCCCCC(=O)OC(C)(C)C.COC(=O)[C@H](CCC(=O)CCCCCCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(C)=O)cc1.COC(=O)[C@H](CCC(=O)CCCCCCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(C)=O)cc1
InChIInChI=1S/C33H43N7O8.C29H35N7O8.C18H32O5.C17H31NO5.C16H14N6O4.C10H21NO2.C7H12O4.2C4H8O/c1-20(41)40(19-22-18-35-28-27(36-22)30(45)39-32(34)38-28)23-14-12-21(13-15-23)29(44)37-25(31(46)47-5)17-16-24(42)10-8-6-7-9-11-26(43)48-33(2,3)4;1-17(37)36(16-19-15-31-25-24(32-19)27(42)35-29(30)34-25)20-11-9-18(10-12-20)26(41)33-22(28(43)44-2)14-13-21(38)7-5-3-4-6-8-23(39)40;1-14(17(21)22-5)12-13-15(19)10-8-6-7-9-11-16(20)23-18(2,3)4;1-17(2,3)23-15(20)10-8-6-5-7-9-13(19)11-12-14(18)16(21)22-4;1-8(23)22(11-4-2-9(3-5-11)15(25)26)7-10-6-18-13-12(19-10)14(24)21-16(17)20-13;1-10(2,3)13-9(12)7-5-4-6-8-11;1-5(7(10)11-2)3-4-6(8)9;2*1-2-4-5-3-1/h12-15,18,25H,6-11,16-17,19H2,1-5H3,(H,37,44)(H3,34,35,38,39,45);9-12,15,22H,3-8,13-14,16H2,1-2H3,(H,33,41)(H,39,40)(H3,30,31,34,35,42);14H,6-13H2,1-5H3;14H,5-12,18H2,1-4H3;2-6H,7H2,1H3,(H,25,26)(H3,17,18,20,21,24);4-8,11H2,1-3H3;5H,3-4H2,1-2H3,(H,8,9);2*1-4H2/t25-;22-;2*14-;;;5-;;/m0000..0../s1
InChIKeyLNEZMMHPTLHRQE-AGFBASCUSA-N
MW2779.27 g/mol
LogP16.04
Rot. Bonds67

About 4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane

4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane (PubChem CID 167614343) has the molecular formula C138H204N22O38 and a molecular weight of 2779.27 g/mol. Its IUPAC name is 4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane.

Molecular Properties

Compound Name4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane
PubChem CID167614343
Molecular FormulaC138H204N22O38
Molecular Weight2779.27 g/mol
Exact Mass2777.47
IUPAC Name4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane
SMILESC1CCOC1.C1CCOC1.CC(=O)N(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)CCCCCN.COC(=O)[C@@H](C)CCC(=O)CCCCCCC(=O)OC(C)(C)C.COC(=O)[C@@H](C)CCC(=O)O.COC(=O)[C@@H](N)CCC(=O)CCCCCCC(=O)OC(C)(C)C.COC(=O)[C@H](CCC(=O)CCCCCCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(C)=O)cc1.COC(=O)[C@H](CCC(=O)CCCCCCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(C)=O)cc1
InChIInChI=1S/C33H43N7O8.C29H35N7O8.C18H32O5.C17H31NO5.C16H14N6O4.C10H21NO2.C7H12O4.2C4H8O/c1-20(41)40(19-22-18-35-28-27(36-22)30(45)39-32(34)38-28)23-14-12-21(13-15-23)29(44)37-25(31(46)47-5)17-16-24(42)10-8-6-7-9-11-26(43)48-33(2,3)4;1-17(37)36(16-19-15-31-25-24(32-19)27(42)35-29(30)34-25)20-11-9-18(10-12-20)26(41)33-22(28(43)44-2)14-13-21(38)7-5-3-4-6-8-23(39)40;1-14(17(21)22-5)12-13-15(19)10-8-6-7-9-11-16(20)23-18(2,3)4;1-17(2,3)23-15(20)10-8-6-5-7-9-13(19)11-12-14(18)16(21)22-4;1-8(23)22(11-4-2-9(3-5-11)15(25)26)7-10-6-18-13-12(19-10)14(24)21-16(17)20-13;1-10(2,3)13-9(12)7-5-4-6-8-11;1-5(7(10)11-2)3-4-6(8)9;2*1-2-4-5-3-1/h12-15,18,25H,6-11,16-17,19H2,1-5H3,(H,37,44)(H3,34,35,38,39,45);9-12,15,22H,3-8,13-14,16H2,1-2H3,(H,33,41)(H,39,40)(H3,30,31,34,35,42);14H,6-13H2,1-5H3;14H,5-12,18H2,1-4H3;2-6H,7H2,1H3,(H,25,26)(H3,17,18,20,21,24);4-8,11H2,1-3H3;5H,3-4H2,1-2H3,(H,8,9);2*1-4H2/t25-;22-;2*14-;;;5-;;/m0000..0../s1
InChIKeyLNEZMMHPTLHRQE-AGFBASCUSA-N
XLogP16.04
TPSA899.16 Ų
H-Bond Donors13
H-Bond Acceptors49
Rotatable Bonds67
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002779.27
LogP ≤ 516.04
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

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

Analyze 4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane with MolForge

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Launch Full Analysis

Related Compounds

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
CID 161171958
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid
CID 175276756
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2-methoxyacetyl)amino]benzoyl]amino]pentanedioic acid
CID 136791474
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 136766503
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 135415773
(2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 136644602
4-(2-carboxyethyl)-4-(octanoylamino)heptanedioic acid;methyl (2S)-8-[2-[14-amino-7,7-bis[6-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]-3-oxohexyl]-4,9-dioxotetradecoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[7,7-bis[6-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]-3-oxohexyl]-14-(methylamino)-4,9-dioxotetradecoxy]ethoxy]-5-oxooctanoate
CID 157131005
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(3-chloropropanoyl)amino]benzoyl]amino]pentanedioic acid
CID 135399073
lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;(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 (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide
CID 158021099
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[4-(5-aminopentylamino)-4-oxobutyl]amino]-5-oxopentanoic acid
CID 144610537
(4R)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid
CID 135967070
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid
CID 175291123

Frequently Asked Questions

What is the IUPAC name of 4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane?
The IUPAC name of 4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane (CID 167614343) is 4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane.
What is the SMILES notation for 4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane?
The canonical SMILES for 4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane is C1CCOC1.C1CCOC1.CC(=O)N(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)CCCCCN.COC(=O)[C@@H](C)CCC(=O)CCCCCCC(=O)OC(C)(C)C.COC(=O)[C@@H](C)CCC(=O)O.COC(=O)[C@@H](N)CCC(=O)CCCCCCC(=O)OC(C)(C)C.COC(=O)[C@H](CCC(=O)CCCCCCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(C)=O)cc1.COC(=O)[C@H](CCC(=O)CCCCCCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(C)=O)cc1.
What is the InChIKey of 4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane?
The InChIKey is LNEZMMHPTLHRQE-AGFBASCUSA-N. The full InChI is InChI=1S/C33H43N7O8.C29H35N7O8.C18H32O5.C17H31NO5.C16H14N6O4.C10H21NO2.C7H12O4.2C4H8O/c1-20(41)40(19-22-18-35-28-27(36-22)30(45)39-32(34)38-28)23-14-12-21(13-15-23)29(44)37-25(31(46)47-5)17-16-24(42)10-8-6-7-9-11-26(43)48-33(2,3)4;1-17(37)36(16-19-15-31-25-24(32-19)27(42)35-29(30)34-25)20-11-9-18(10-12-20)26(41)33-22(28(43)44-2)14-13-21(38)7-5-3-4-6-8-23(39)40;1-14(17(21)22-5)12-13-15(19)10-8-6-7-9-11-16(20)23-18(2,3)4;1-17(2,3)23-15(20)10-8-6-5-7-9-13(19)11-12-14(18)16(21)22-4;1-8(23)22(11-4-2-9(3-5-11)15(25)26)7-10-6-18-13-12(19-10)14(24)21-16(17)20-13;1-10(2,3)13-9(12)7-5-4-6-8-11;1-5(7(10)11-2)3-4-6(8)9;2*1-2-4-5-3-1/h12-15,18,25H,6-11,16-17,19H2,1-5H3,(H,37,44)(H3,34,35,38,39,45);9-12,15,22H,3-8,13-14,16H2,1-2H3,(H,33,41)(H,39,40)(H3,30,31,34,35,42);14H,6-13H2,1-5H3;14H,5-12,18H2,1-4H3;2-6H,7H2,1H3,(H,25,26)(H3,17,18,20,21,24);4-8,11H2,1-3H3;5H,3-4H2,1-2H3,(H,8,9);2*1-4H2/t25-;22-;2*14-;;;5-;;/m0000..0../s1.
What are the key properties of 4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane?
4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane has a molecular weight of 2779.27 g/mol, XLogP of 16.04, 67 rotatable bonds, 13 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoic acid;(11S)-11-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-12-methoxy-8,12-dioxododecanoic acid;tert-butyl 6-aminohexanoate;12-O-tert-butyl 1-O-methyl (2S)-2-[[4-[acetyl-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-amino-5-oxododecanedioate;12-O-tert-butyl 1-O-methyl (2S)-2-methyl-5-oxododecanedioate;(4S)-5-methoxy-4-methyl-5-oxopentanoic acid;oxolane is sourced from PubChem (CID 167614343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).