(E)-N-[1-(4-aminophenyl)butyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide;(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

C76H70Br2Cl2N16O5S2 — CID 158307940

About (E)-N-[1-(4-aminophenyl)butyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide;(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

(E)-N-[1-(4-aminophenyl)butyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide;(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (PubChem CID 158307940) has the molecular formula C76H70Br2Cl2N16O5S2 and a molecular weight of 1582.35 g/mol. Its IUPAC name is (E)-N-[1-(4-aminophenyl)butyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide;(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.

Molecular Properties

• Compound Name: (E)-N-[1-(4-aminophenyl)butyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide;(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
• PubChem CID: 158307940
• Molecular Formula: C76H70Br2Cl2N16O5S2
• Molecular Weight: 1582.35 g/mol
• Exact Mass: 1578.29
• IUPAC Name: (E)-N-[1-(4-aminophenyl)butyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide;(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
• SMILES: CCCC(NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccc(N)cc1.CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccc(NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
• InChI: InChI=1S/C38H34BrClN8O2S.C19H19BrN4O.C19H17ClN4O2S/c1-5-7-30(45-37(50)26(20-41)18-29-8-6-9-32(39)42-29)24-12-16-28(17-13-24)43-33(49)19-31-36-47-46-23(4)48(36)38-34(21(2)22(3)51-38)35(44-31)25-10-14-27(40)15-11-25;1-2-4-17(13-7-9-15(22)10-8-13)24-19(25)14(12-21)11-16-5-3-6-18(20)23-16;1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19/h6,8-18,30-31H,5,7,19H2,1-4H3,(H,43,49)(H,45,50);3,5-11,17H,2,4,22H2,1H3,(H,24,25);4-7,14H,8H2,1-3H3,(H,25,26)/b26-18+;14-11+;/t30-,31-;;14-/m0.0/s1
• InChIKey: GNHXWPPQRVHCSV-RCOUCASCSA-N
• XLogP: 16.82
• TPSA: 310.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.35
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-aminophenyl)butyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide;(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?

The IUPAC name of (E)-N-[1-(4-aminophenyl)butyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide;(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (CID 158307940) is (E)-N-[1-(4-aminophenyl)butyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide;(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.

What is the SMILES notation for (E)-N-[1-(4-aminophenyl)butyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide;(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?

The canonical SMILES for (E)-N-[1-(4-aminophenyl)butyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide;(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is CCCC(NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccc(N)cc1.CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccc(NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.

What is the InChIKey of (E)-N-[1-(4-aminophenyl)butyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide;(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?

The InChIKey is GNHXWPPQRVHCSV-RCOUCASCSA-N. The full InChI is InChI=1S/C38H34BrClN8O2S.C19H19BrN4O.C19H17ClN4O2S/c1-5-7-30(45-37(50)26(20-41)18-29-8-6-9-32(39)42-29)24-12-16-28(17-13-24)43-33(49)19-31-36-47-46-23(4)48(36)38-34(21(2)22(3)51-38)35(44-31)25-10-14-27(40)15-11-25;1-2-4-17(13-7-9-15(22)10-8-13)24-19(25)14(12-21)11-16-5-3-6-18(20)23-16;1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19/h6,8-18,30-31H,5,7,19H2,1-4H3,(H,43,49)(H,45,50);3,5-11,17H,2,4,22H2,1H3,(H,24,25);4-7,14H,8H2,1-3H3,(H,25,26)/b26-18+;14-11+;/t30-,31-;;14-/m0.0/s1.

What are the key properties of (E)-N-[1-(4-aminophenyl)butyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide;(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?

(E)-N-[1-(4-aminophenyl)butyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide;(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid has a molecular weight of 1582.35 g/mol, XLogP of 16.82, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-(4-aminophenyl)butyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide;(E)-3-(6-bromo-2-pyridinyl)-N-[(1S)-1-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]butyl]-2-cyanoprop-2-enamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is sourced from PubChem (CID 158307940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).