(E)-N-[2-(dimethylamino)ethyl]-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enamide;(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate;(E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoic acid;1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one

C117H131N23O10S5 — CID 160930940

About (E)-N-[2-(dimethylamino)ethyl]-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enamide;(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate;(E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoic acid;1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one

(E)-N-[2-(dimethylamino)ethyl]-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enamide;(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate;(E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoic acid;1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one (PubChem CID 160930940) has the molecular formula C117H131N23O10S5 and a molecular weight of 2179.82 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)ethyl]-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enamide;(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate;(E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoic acid;1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-N-[2-(dimethylamino)ethyl]-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enamide;(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate;(E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoic acid;1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
• PubChem CID: 160930940
• Molecular Formula: C117H131N23O10S5
• Molecular Weight: 2179.82 g/mol
• Exact Mass: 2177.91
• IUPAC Name: (E)-N-[2-(dimethylamino)ethyl]-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enamide;(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate;(E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoic acid;1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CC)c4ccccc4)c23)C1.CCOC(=O)/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CC)c4ccccc4)c23)C1.CC[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/C(=O)NCCN(C)C)C3)c1ccccc1.CC[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/C(=O)O)C3)c1ccccc1.CC[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/CN(C)C)C3)c1ccccc1
• InChI: InChI=1S/C26H32N6O2S.C24H29N5OS.C24H26N4O3S.C22H22N4O3S.C21H22N4OS/c1-4-20(18-8-6-5-7-9-18)30-25-24-19-12-14-32(16-21(19)35-26(24)29-17-28-25)23(34)11-10-22(33)27-13-15-31(2)3;1-4-19(17-9-6-5-7-10-17)27-23-22-18-12-14-29(21(30)11-8-13-28(2)3)15-20(18)31-24(22)26-16-25-23;1-3-18(16-8-6-5-7-9-16)27-23-22-17-12-13-28(20(29)10-11-21(30)31-4-2)14-19(17)32-24(22)26-15-25-23;1-2-16(14-6-4-3-5-7-14)25-21-20-15-10-11-26(18(27)8-9-19(28)29)12-17(15)30-22(20)24-13-23-21;1-3-16(14-8-6-5-7-9-14)24-20-19-15-10-11-25(18(26)4-2)12-17(15)27-21(19)23-13-22-20/h5-11,17,20H,4,12-16H2,1-3H3,(H,27,33)(H,28,29,30);5-11,16,19H,4,12-15H2,1-3H3,(H,25,26,27);5-11,15,18H,3-4,12-14H2,1-2H3,(H,25,26,27);3-9,13,16H,2,10-12H2,1H3,(H,28,29)(H,23,24,25);4-9,13,16H,2-3,10-12H2,1H3,(H,22,23,24)/b11-10+;11-8+;11-10+;9-8+;/t20-;19-;18-;2*16-/m11111/s1
• InChIKey: STGJIIVILBWJAZ-SODQBKBMSA-N
• XLogP: 19.99
• TPSA: 389.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 34
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2179.82
LogP ≤ 5	19.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enamide;(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate;(E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoic acid;1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one?

The IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enamide;(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate;(E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoic acid;1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one (CID 160930940) is (E)-N-[2-(dimethylamino)ethyl]-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enamide;(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate;(E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoic acid;1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-N-[2-(dimethylamino)ethyl]-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enamide;(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate;(E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoic acid;1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one?

The canonical SMILES for (E)-N-[2-(dimethylamino)ethyl]-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enamide;(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate;(E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoic acid;1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one is C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CC)c4ccccc4)c23)C1.CCOC(=O)/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CC)c4ccccc4)c23)C1.CC[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/C(=O)NCCN(C)C)C3)c1ccccc1.CC[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/C(=O)O)C3)c1ccccc1.CC[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/CN(C)C)C3)c1ccccc1.

What is the InChIKey of (E)-N-[2-(dimethylamino)ethyl]-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enamide;(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate;(E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoic acid;1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one?

The InChIKey is STGJIIVILBWJAZ-SODQBKBMSA-N. The full InChI is InChI=1S/C26H32N6O2S.C24H29N5OS.C24H26N4O3S.C22H22N4O3S.C21H22N4OS/c1-4-20(18-8-6-5-7-9-18)30-25-24-19-12-14-32(16-21(19)35-26(24)29-17-28-25)23(34)11-10-22(33)27-13-15-31(2)3;1-4-19(17-9-6-5-7-10-17)27-23-22-18-12-14-29(21(30)11-8-13-28(2)3)15-20(18)31-24(22)26-16-25-23;1-3-18(16-8-6-5-7-9-16)27-23-22-17-12-13-28(20(29)10-11-21(30)31-4-2)14-19(17)32-24(22)26-15-25-23;1-2-16(14-6-4-3-5-7-14)25-21-20-15-10-11-26(18(27)8-9-19(28)29)12-17(15)30-22(20)24-13-23-21;1-3-16(14-8-6-5-7-9-14)24-20-19-15-10-11-25(18(26)4-2)12-17(15)27-21(19)23-13-22-20/h5-11,17,20H,4,12-16H2,1-3H3,(H,27,33)(H,28,29,30);5-11,16,19H,4,12-15H2,1-3H3,(H,25,26,27);5-11,15,18H,3-4,12-14H2,1-2H3,(H,25,26,27);3-9,13,16H,2,10-12H2,1H3,(H,28,29)(H,23,24,25);4-9,13,16H,2-3,10-12H2,1H3,(H,22,23,24)/b11-10+;11-8+;11-10+;9-8+;/t20-;19-;18-;2*16-/m11111/s1.

What are the key properties of (E)-N-[2-(dimethylamino)ethyl]-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enamide;(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate;(E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoic acid;1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one?

(E)-N-[2-(dimethylamino)ethyl]-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enamide;(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate;(E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoic acid;1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one has a molecular weight of 2179.82 g/mol, XLogP of 19.99, 34 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(dimethylamino)ethyl]-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enamide;(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;ethyl (E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoate;(E)-4-oxo-4-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enoic acid;1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one is sourced from PubChem (CID 160930940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).