(2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid;(E)-4-[12-[[(S)-carboxy(phenyl)methyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoic acid;(2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetic acid;methyl (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetate;methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate

C110H104N24O19S5 — CID 159044956

About (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid;(E)-4-[12-[[(S)-carboxy(phenyl)methyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoic acid;(2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetic acid;methyl (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetate;methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate

(2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid;(E)-4-[12-[[(S)-carboxy(phenyl)methyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoic acid;(2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetic acid;methyl (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetate;methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate (PubChem CID 159044956) has the molecular formula C110H104N24O19S5 and a molecular weight of 2226.53 g/mol. Its IUPAC name is (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid;(E)-4-[12-[[(S)-carboxy(phenyl)methyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoic acid;(2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetic acid;methyl (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetate;methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid;(E)-4-[12-[[(S)-carboxy(phenyl)methyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoic acid;(2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetic acid;methyl (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetate;methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate
• PubChem CID: 159044956
• Molecular Formula: C110H104N24O19S5
• Molecular Weight: 2226.53 g/mol
• Exact Mass: 2224.65
• IUPAC Name: (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid;(E)-4-[12-[[(S)-carboxy(phenyl)methyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoic acid;(2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetic acid;methyl (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetate;methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate
• SMILES: CC#CC(=O)N1Cc2sc3ncnc(N[C@H](C(=O)O)c4ccccc4)c3c2C1.CC#CC(=O)N1Cc2sc3ncnc(N[C@H](C(=O)OC)c4ccccc4)c3c2C1.CN(C)CCNC(=O)/C=C/C(=O)N1Cc2sc3ncnc(N[C@H](C(=O)O)c4ccccc4)c3c2C1.COC(=O)[C@@H](Nc1ncnc2sc3c(c12)CN(C(=O)/C=C/C(=O)NCCN(C)C)C3)c1ccccc1.O=C(O)/C=C/C(=O)N1Cc2sc3ncnc(N[C@H](C(=O)O)c4ccccc4)c3c2C1
• InChI: InChI=1S/C25H28N6O4S.C24H26N6O4S.C21H18N4O3S.C20H16N4O5S.C20H16N4O3S/c1-30(2)12-11-26-19(32)9-10-20(33)31-13-17-18(14-31)36-24-21(17)23(27-15-28-24)29-22(25(34)35-3)16-7-5-4-6-8-16;1-29(2)11-10-25-18(31)8-9-19(32)30-12-16-17(13-30)35-23-20(16)22(26-14-27-23)28-21(24(33)34)15-6-4-3-5-7-15;1-3-7-16(26)25-10-14-15(11-25)29-20-17(14)19(22-12-23-20)24-18(21(27)28-2)13-8-5-4-6-9-13;25-14(6-7-15(26)27)24-8-12-13(9-24)30-19-16(12)18(21-10-22-19)23-17(20(28)29)11-4-2-1-3-5-11;1-2-6-15(25)24-9-13-14(10-24)28-19-16(13)18(21-11-22-19)23-17(20(26)27)12-7-4-3-5-8-12/h4-10,15,22H,11-14H2,1-3H3,(H,26,32)(H,27,28,29);3-9,14,21H,10-13H2,1-2H3,(H,25,31)(H,33,34)(H,26,27,28);4-6,8-9,12,18H,10-11H2,1-2H3,(H,22,23,24);1-7,10,17H,8-9H2,(H,26,27)(H,28,29)(H,21,22,23);3-5,7-8,11,17H,9-10H2,1H3,(H,26,27)(H,21,22,23)/b10-9+;9-8+;;7-6+;/t22-;21-;18-;2*17-/m00000/s1
• InChIKey: JWNOOEHXVHMHQE-TZURFTLTSA-N
• XLogP: 12.19
• TPSA: 557.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2226.53
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid;(E)-4-[12-[[(S)-carboxy(phenyl)methyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoic acid;(2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetic acid;methyl (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetate;methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate?

The IUPAC name of (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid;(E)-4-[12-[[(S)-carboxy(phenyl)methyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoic acid;(2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetic acid;methyl (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetate;methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate (CID 159044956) is (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid;(E)-4-[12-[[(S)-carboxy(phenyl)methyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoic acid;(2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetic acid;methyl (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetate;methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate.

What is the SMILES notation for (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid;(E)-4-[12-[[(S)-carboxy(phenyl)methyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoic acid;(2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetic acid;methyl (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetate;methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate?

The canonical SMILES for (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid;(E)-4-[12-[[(S)-carboxy(phenyl)methyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoic acid;(2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetic acid;methyl (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetate;methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate is CC#CC(=O)N1Cc2sc3ncnc(N[C@H](C(=O)O)c4ccccc4)c3c2C1.CC#CC(=O)N1Cc2sc3ncnc(N[C@H](C(=O)OC)c4ccccc4)c3c2C1.CN(C)CCNC(=O)/C=C/C(=O)N1Cc2sc3ncnc(N[C@H](C(=O)O)c4ccccc4)c3c2C1.COC(=O)[C@@H](Nc1ncnc2sc3c(c12)CN(C(=O)/C=C/C(=O)NCCN(C)C)C3)c1ccccc1.O=C(O)/C=C/C(=O)N1Cc2sc3ncnc(N[C@H](C(=O)O)c4ccccc4)c3c2C1.

What is the InChIKey of (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid;(E)-4-[12-[[(S)-carboxy(phenyl)methyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoic acid;(2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetic acid;methyl (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetate;methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate?

The InChIKey is JWNOOEHXVHMHQE-TZURFTLTSA-N. The full InChI is InChI=1S/C25H28N6O4S.C24H26N6O4S.C21H18N4O3S.C20H16N4O5S.C20H16N4O3S/c1-30(2)12-11-26-19(32)9-10-20(33)31-13-17-18(14-31)36-24-21(17)23(27-15-28-24)29-22(25(34)35-3)16-7-5-4-6-8-16;1-29(2)11-10-25-18(31)8-9-19(32)30-12-16-17(13-30)35-23-20(16)22(26-14-27-23)28-21(24(33)34)15-6-4-3-5-7-15;1-3-7-16(26)25-10-14-15(11-25)29-20-17(14)19(22-12-23-20)24-18(21(27)28-2)13-8-5-4-6-9-13;25-14(6-7-15(26)27)24-8-12-13(9-24)30-19-16(12)18(21-10-22-19)23-17(20(28)29)11-4-2-1-3-5-11;1-2-6-15(25)24-9-13-14(10-24)28-19-16(13)18(21-11-22-19)23-17(20(26)27)12-7-4-3-5-8-12/h4-10,15,22H,11-14H2,1-3H3,(H,26,32)(H,27,28,29);3-9,14,21H,10-13H2,1-2H3,(H,25,31)(H,33,34)(H,26,27,28);4-6,8-9,12,18H,10-11H2,1-2H3,(H,22,23,24);1-7,10,17H,8-9H2,(H,26,27)(H,28,29)(H,21,22,23);3-5,7-8,11,17H,9-10H2,1H3,(H,26,27)(H,21,22,23)/b10-9+;9-8+;;7-6+;/t22-;21-;18-;2*17-/m00000/s1.

What are the key properties of (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid;(E)-4-[12-[[(S)-carboxy(phenyl)methyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoic acid;(2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetic acid;methyl (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetate;methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate?

(2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid;(E)-4-[12-[[(S)-carboxy(phenyl)methyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoic acid;(2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetic acid;methyl (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetate;methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate has a molecular weight of 2226.53 g/mol, XLogP of 12.19, 32 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid;(E)-4-[12-[[(S)-carboxy(phenyl)methyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoic acid;(2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetic acid;methyl (2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetate;methyl (2S)-2-[[4-[(E)-4-[2-(dimethylamino)ethylamino]-4-oxobut-2-enoyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]-2-phenylacetate is sourced from PubChem (CID 159044956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).