bis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate

C133H140N28O25 — CID 158100231

IUPACbis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate
SMILESC=C(C[C@H](N)C(=O)OC)C(=O)OC.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC)C(=O)OC.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC)C(=O)OC.COC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1.Nc1nc(N)c2cc(CCc3ccc(C(=O)O)cc3)ccc2n1.Nc1nc(N)c2cc(CCc3ccc(C(=O)O)cc3)ccc2n1
InChIInChI=1S/2C25H27N5O5.C23H23N5O5.C18H18N4O2.2C17H16N4O2.C8H13NO4/c2*1-14(23(32)34-2)12-20(24(33)35-3)28-22(31)17-9-6-15(7-10-17)4-5-16-8-11-19-18(13-16)21(26)30-25(27)29-19;1-12(21(30)31)10-18(22(32)33)26-20(29)15-7-4-13(5-8-15)2-3-14-6-9-17-16(11-14)19(24)28-23(25)27-17;1-24-17(23)13-7-4-11(5-8-13)2-3-12-6-9-15-14(10-12)16(19)22-18(20)21-15;2*18-15-13-9-11(5-8-14(13)20-17(19)21-15)2-1-10-3-6-12(7-4-10)16(22)23;1-5(7(10)12-2)4-6(9)8(11)13-3/h2*6-11,13,20H,1,4-5,12H2,2-3H3,(H,28,31)(H4,26,27,29,30);4-9,11,18H,1-3,10H2,(H,26,29)(H,30,31)(H,32,33)(H4,24,25,27,28);4-10H,2-3H2,1H3,(H4,19,20,21,22);2*3-9H,1-2H2,(H,22,23)(H4,18,19,20,21);6H,1,4,9H2,2-3H3/t2*20-;18-;;;;6-/m000...0/s1
InChIKeyFPDZGPCDRBERHP-ODUOGNLMSA-N
MW2530.75 g/mol
LogP12.26
Rot. Bonds43

About bis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate

bis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate (PubChem CID 158100231) has the molecular formula C133H140N28O25 and a molecular weight of 2530.75 g/mol. Its IUPAC name is bis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate.

Molecular Properties

Compound Namebis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate
PubChem CID158100231
Molecular FormulaC133H140N28O25
Molecular Weight2530.75 g/mol
Exact Mass2529.05
IUPAC Namebis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate
SMILESC=C(C[C@H](N)C(=O)OC)C(=O)OC.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC)C(=O)OC.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC)C(=O)OC.COC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1.Nc1nc(N)c2cc(CCc3ccc(C(=O)O)cc3)ccc2n1.Nc1nc(N)c2cc(CCc3ccc(C(=O)O)cc3)ccc2n1
InChIInChI=1S/2C25H27N5O5.C23H23N5O5.C18H18N4O2.2C17H16N4O2.C8H13NO4/c2*1-14(23(32)34-2)12-20(24(33)35-3)28-22(31)17-9-6-15(7-10-17)4-5-16-8-11-19-18(13-16)21(26)30-25(27)29-19;1-12(21(30)31)10-18(22(32)33)26-20(29)15-7-4-13(5-8-15)2-3-14-6-9-17-16(11-14)19(24)28-23(25)27-17;1-24-17(23)13-7-4-11(5-8-13)2-3-12-6-9-15-14(10-12)16(19)22-18(20)21-15;2*18-15-13-9-11(5-8-14(13)20-17(19)21-15)2-1-10-3-6-12(7-4-10)16(22)23;1-5(7(10)12-2)4-6(9)8(11)13-3/h2*6-11,13,20H,1,4-5,12H2,2-3H3,(H,28,31)(H4,26,27,29,30);4-9,11,18H,1-3,10H2,(H,26,29)(H,30,31)(H,32,33)(H4,24,25,27,28);4-10H,2-3H2,1H3,(H4,19,20,21,22);2*3-9H,1-2H2,(H,22,23)(H4,18,19,20,21);6H,1,4,9H2,2-3H3/t2*20-;18-;;;;6-/m000...0/s1
InChIKeyFPDZGPCDRBERHP-ODUOGNLMSA-N
XLogP12.26
TPSA913.54 Ų
H-Bond Donors20
H-Bond Acceptors46
Rotatable Bonds43
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002530.75
LogP ≤ 512.26
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate with MolForge

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Related Compounds

2-[4-(2,4-Diamino-quinazolin-6-ylmethoxycarbonyl)-benzoylamino]-pentanedioic acid
CID 10004772
(2R)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]pentanedioic acid
CID 10928751
(2S)-2-[[4-[2-[(2,4-diaminoquinazolin-6-yl)methoxy]-2-oxoethyl]benzoyl]amino]pentanedioic acid
CID 44350485
2-[[4-[3-(2,4-Diaminoquinazolin-6-yl)propanoyloxymethyl]benzoyl]amino]pentanedioic acid
CID 10005974
2-[[4-[3-[(2,4-Diaminoquinazolin-6-yl)methoxy]-3-oxopropyl]benzoyl]amino]pentanedioic acid
CID 10435873
(S)-2-{4-[2-(2,4-diamino-quinazolin-6-yl)-ethyl]benzoylamino}-4-methylene-pentanedioic acid dimethyl ester
CID 57908054
2-[[4-[2-[2-(2,4-Diaminoquinazolin-6-yl)ethoxy]-2-oxoethyl]benzoyl]amino]pentanedioic acid
CID 58646365
methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate
CID 59496565
4-[[4-[2-(2,4-Diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid
CID 66915220
(4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid
CID 67963921
4-[[4-[2-(2,4-Diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid
CID 67963958
Dimethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate
CID 69949744

Frequently Asked Questions

What is the IUPAC name of bis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate?
The IUPAC name of bis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate (CID 158100231) is bis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate.
What is the SMILES notation for bis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate?
The canonical SMILES for bis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate is C=C(C[C@H](N)C(=O)OC)C(=O)OC.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC)C(=O)OC.C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC)C(=O)OC.COC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1.Nc1nc(N)c2cc(CCc3ccc(C(=O)O)cc3)ccc2n1.Nc1nc(N)c2cc(CCc3ccc(C(=O)O)cc3)ccc2n1.
What is the InChIKey of bis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate?
The InChIKey is FPDZGPCDRBERHP-ODUOGNLMSA-N. The full InChI is InChI=1S/2C25H27N5O5.C23H23N5O5.C18H18N4O2.2C17H16N4O2.C8H13NO4/c2*1-14(23(32)34-2)12-20(24(33)35-3)28-22(31)17-9-6-15(7-10-17)4-5-16-8-11-19-18(13-16)21(26)30-25(27)29-19;1-12(21(30)31)10-18(22(32)33)26-20(29)15-7-4-13(5-8-15)2-3-14-6-9-17-16(11-14)19(24)28-23(25)27-17;1-24-17(23)13-7-4-11(5-8-13)2-3-12-6-9-15-14(10-12)16(19)22-18(20)21-15;2*18-15-13-9-11(5-8-14(13)20-17(19)21-15)2-1-10-3-6-12(7-4-10)16(22)23;1-5(7(10)12-2)4-6(9)8(11)13-3/h2*6-11,13,20H,1,4-5,12H2,2-3H3,(H,28,31)(H4,26,27,29,30);4-9,11,18H,1-3,10H2,(H,26,29)(H,30,31)(H,32,33)(H4,24,25,27,28);4-10H,2-3H2,1H3,(H4,19,20,21,22);2*3-9H,1-2H2,(H,22,23)(H4,18,19,20,21);6H,1,4,9H2,2-3H3/t2*20-;18-;;;;6-/m000...0/s1.
What are the key properties of bis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate?
bis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate has a molecular weight of 2530.75 g/mol, XLogP of 12.26, 43 rotatable bonds, 20 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid);(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid;dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate);methyl 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoate is sourced from PubChem (CID 158100231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).