(E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C56H52Cl4N16O3 — CID 91215644

IUPAC(E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3CCC(c4ccccc4)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CCN)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C33H30Cl2N8O2.C23H22Cl2N8O/c1-21-7-9-23(10-8-21)31-32(35)39-33(38-31)27(18-30(45)42-16-15-25(19-42)22-5-3-2-4-6-22)37-29(44)14-11-24-17-26(34)12-13-28(24)43-20-36-40-41-43;1-14-2-4-15(5-3-14)21-22(25)30-23(29-21)18(10-11-26)28-20(34)9-6-16-12-17(24)7-8-19(16)33-13-27-31-32-33/h2-14,17,20,25,27H,15-16,18-19H2,1H3,(H,37,44)(H,38,39);2-9,12-13,18H,10-11,26H2,1H3,(H,28,34)(H,29,30)/b14-11+;9-6+/t25?,27-;18-/m00/s1
InChIKeyMAZRECXKNFZXFP-XAEIDEFUSA-N
MW1138.95 g/mol
LogP9.83
Rot. Bonds17

About (E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 91215644) has the molecular formula C56H52Cl4N16O3 and a molecular weight of 1138.95 g/mol. Its IUPAC name is (E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID91215644
Molecular FormulaC56H52Cl4N16O3
Molecular Weight1138.95 g/mol
Exact Mass1136.32
IUPAC Name(E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3CCC(c4ccccc4)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CCN)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C33H30Cl2N8O2.C23H22Cl2N8O/c1-21-7-9-23(10-8-21)31-32(35)39-33(38-31)27(18-30(45)42-16-15-25(19-42)22-5-3-2-4-6-22)37-29(44)14-11-24-17-26(34)12-13-28(24)43-20-36-40-41-43;1-14-2-4-15(5-3-14)21-22(25)30-23(29-21)18(10-11-26)28-20(34)9-6-16-12-17(24)7-8-19(16)33-13-27-31-32-33/h2-14,17,20,25,27H,15-16,18-19H2,1H3,(H,37,44)(H,38,39);2-9,12-13,18H,10-11,26H2,1H3,(H,28,34)(H,29,30)/b14-11+;9-6+/t25?,27-;18-/m00/s1
InChIKeyMAZRECXKNFZXFP-XAEIDEFUSA-N
XLogP9.83
TPSA249.09 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.95
LogP ≤ 59.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide with MolForge

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Related Compounds

methyl N-[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 57976412
methyl N-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 59158230
US20230295157, Example 329
CID 162684440
US20230295157, Example 305
CID 169058552
(E)-N-[(12E,15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 68079496
US20230295157, Example 11
CID 169058460
US20230295157, Example 16
CID 169058582
(E)-N-[(12E,15S)-18-chloro-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 66745161
N-(18-chloro-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 66745162
N-(18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 77402966
(E)-N-[(15S)-18-chloro-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 123186639
(E)-N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 123253082

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 91215644) is (E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is Cc1ccc(-c2nc([C@H](CC(=O)N3CCC(c4ccccc4)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CCN)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of (E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is MAZRECXKNFZXFP-XAEIDEFUSA-N. The full InChI is InChI=1S/C33H30Cl2N8O2.C23H22Cl2N8O/c1-21-7-9-23(10-8-21)31-32(35)39-33(38-31)27(18-30(45)42-16-15-25(19-42)22-5-3-2-4-6-22)37-29(44)14-11-24-17-26(34)12-13-28(24)43-20-36-40-41-43;1-14-2-4-15(5-3-14)21-22(25)30-23(29-21)18(10-11-26)28-20(34)9-6-16-12-17(24)7-8-19(16)33-13-27-31-32-33/h2-14,17,20,25,27H,15-16,18-19H2,1H3,(H,37,44)(H,38,39);2-9,12-13,18H,10-11,26H2,1H3,(H,28,34)(H,29,30)/b14-11+;9-6+/t25?,27-;18-/m00/s1.
What are the key properties of (E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 1138.95 g/mol, XLogP of 9.83, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-3-amino-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]propyl]-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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 91215644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).