(E)-N-[(1S)-3-(4-acetyl-1,4-diazepan-1-yl)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C91H89Cl6N25O7 — CID 91117797

About (E)-N-[(1S)-3-(4-acetyl-1,4-diazepan-1-yl)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(1S)-3-(4-acetyl-1,4-diazepan-1-yl)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 91117797) has the molecular formula C91H89Cl6N25O7 and a molecular weight of 1857.60 g/mol. Its IUPAC name is (E)-N-[(1S)-3-(4-acetyl-1,4-diazepan-1-yl)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(1S)-3-(4-acetyl-1,4-diazepan-1-yl)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 91117797
• Molecular Formula: C91H89Cl6N25O7
• Molecular Weight: 1857.60 g/mol
• Exact Mass: 1853.55
• IUPAC Name: (E)-N-[(1S)-3-(4-acetyl-1,4-diazepan-1-yl)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: CC(=O)N1CCCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(-c3ccc(C)cc3)c(Cl)[nH]2)CC1.Cc1ccc(-c2nc([C@H](CC(=O)N3CCCC(C)(C)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3Cc4ccccc4C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C31H26Cl2N8O2.C30H31Cl2N9O3.C30H32Cl2N8O2/c1-19-6-8-20(9-7-19)29-30(33)37-31(36-29)25(15-28(43)40-16-22-4-2-3-5-23(22)17-40)35-27(42)13-10-21-14-24(32)11-12-26(21)41-18-34-38-39-41;1-19-4-6-21(7-5-19)28-29(32)36-30(35-28)24(17-27(44)40-13-3-12-39(14-15-40)20(2)42)34-26(43)11-8-22-16-23(31)9-10-25(22)41-18-33-37-38-41;1-19-5-7-20(8-6-19)27-28(32)36-29(35-27)23(16-26(42)39-14-4-13-30(2,3)17-39)34-25(41)12-9-21-15-22(31)10-11-24(21)40-18-33-37-38-40/h2-14,18,25H,15-17H2,1H3,(H,35,42)(H,36,37);4-11,16,18,24H,3,12-15,17H2,1-2H3,(H,34,43)(H,35,36);5-12,15,18,23H,4,13-14,16-17H2,1-3H3,(H,34,41)(H,35,36)/b13-10+;11-8+;12-9+/t25-;24-;23-/m000/s1
• InChIKey: IJTGIMFLMGVZRC-SOSPICBRSA-N
• XLogP: 15.06
• TPSA: 385.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1857.60
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-3-(4-acetyl-1,4-diazepan-1-yl)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(1S)-3-(4-acetyl-1,4-diazepan-1-yl)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 91117797) is (E)-N-[(1S)-3-(4-acetyl-1,4-diazepan-1-yl)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(1S)-3-(4-acetyl-1,4-diazepan-1-yl)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(1S)-3-(4-acetyl-1,4-diazepan-1-yl)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is CC(=O)N1CCCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(-c3ccc(C)cc3)c(Cl)[nH]2)CC1.Cc1ccc(-c2nc([C@H](CC(=O)N3CCCC(C)(C)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3Cc4ccccc4C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.

What is the InChIKey of (E)-N-[(1S)-3-(4-acetyl-1,4-diazepan-1-yl)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is IJTGIMFLMGVZRC-SOSPICBRSA-N. The full InChI is InChI=1S/C31H26Cl2N8O2.C30H31Cl2N9O3.C30H32Cl2N8O2/c1-19-6-8-20(9-7-19)29-30(33)37-31(36-29)25(15-28(43)40-16-22-4-2-3-5-23(22)17-40)35-27(42)13-10-21-14-24(32)11-12-26(21)41-18-34-38-39-41;1-19-4-6-21(7-5-19)28-29(32)36-30(35-28)24(17-27(44)40-13-3-12-39(14-15-40)20(2)42)34-26(43)11-8-22-16-23(31)9-10-25(22)41-18-33-37-38-41;1-19-5-7-20(8-6-19)27-28(32)36-29(35-27)23(16-26(42)39-14-4-13-30(2,3)17-39)34-25(41)12-9-21-15-22(31)10-11-24(21)40-18-33-37-38-40/h2-14,18,25H,15-17H2,1H3,(H,35,42)(H,36,37);4-11,16,18,24H,3,12-15,17H2,1-2H3,(H,34,43)(H,35,36);5-12,15,18,23H,4,13-14,16-17H2,1-3H3,(H,34,41)(H,35,36)/b13-10+;11-8+;12-9+/t25-;24-;23-/m000/s1.

What are the key properties of (E)-N-[(1S)-3-(4-acetyl-1,4-diazepan-1-yl)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

(E)-N-[(1S)-3-(4-acetyl-1,4-diazepan-1-yl)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 1857.60 g/mol, XLogP of 15.06, 24 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1S)-3-(4-acetyl-1,4-diazepan-1-yl)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 91117797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).