(E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C53H50Cl4N16O4 — CID 91604864

IUPAC(E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3CCC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3CCCC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C27H26Cl2N8O2.C26H24Cl2N8O2/c1-17-4-6-18(7-5-17)25-26(29)33-27(32-25)21(15-24(39)36-12-2-3-13-36)31-23(38)11-8-19-14-20(28)9-10-22(19)37-16-30-34-35-37;1-16-3-5-17(6-4-16)24-25(28)32-26(31-24)20(14-23(38)35-11-2-12-35)30-22(37)10-7-18-13-19(27)8-9-21(18)36-15-29-33-34-36/h4-11,14,16,21H,2-3,12-13,15H2,1H3,(H,31,38)(H,32,33);3-10,13,15,20H,2,11-12,14H2,1H3,(H,30,37)(H,31,32)/b11-8+;10-7+/t21-;20-/m00/s1
InChIKeyDPQGHPWRQQTADZ-DKFNMOQUSA-N
MW1116.90 g/mol
LogP8.71
Rot. Bonds16

About (E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 91604864) has the molecular formula C53H50Cl4N16O4 and a molecular weight of 1116.90 g/mol. Its IUPAC name is (E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID91604864
Molecular FormulaC53H50Cl4N16O4
Molecular Weight1116.90 g/mol
Exact Mass1114.30
IUPAC Name(E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3CCC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3CCCC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C27H26Cl2N8O2.C26H24Cl2N8O2/c1-17-4-6-18(7-5-17)25-26(29)33-27(32-25)21(15-24(39)36-12-2-3-13-36)31-23(38)11-8-19-14-20(28)9-10-22(19)37-16-30-34-35-37;1-16-3-5-17(6-4-16)24-25(28)32-26(31-24)20(14-23(38)35-11-2-12-35)30-22(37)10-7-18-13-19(27)8-9-21(18)36-15-29-33-34-36/h4-11,14,16,21H,2-3,12-13,15H2,1H3,(H,31,38)(H,32,33);3-10,13,15,20H,2,11-12,14H2,1H3,(H,30,37)(H,31,32)/b11-8+;10-7+/t21-;20-/m00/s1
InChIKeyDPQGHPWRQQTADZ-DKFNMOQUSA-N
XLogP8.71
TPSA243.38 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.90
LogP ≤ 58.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
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 123638288
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 123944403

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 91604864) is (E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is Cc1ccc(-c2nc([C@H](CC(=O)N3CCC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3CCCC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of (E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is DPQGHPWRQQTADZ-DKFNMOQUSA-N. The full InChI is InChI=1S/C27H26Cl2N8O2.C26H24Cl2N8O2/c1-17-4-6-18(7-5-17)25-26(29)33-27(32-25)21(15-24(39)36-12-2-3-13-36)31-23(38)11-8-19-14-20(28)9-10-22(19)37-16-30-34-35-37;1-16-3-5-17(6-4-16)24-25(28)32-26(31-24)20(14-23(38)35-11-2-12-35)30-22(37)10-7-18-13-19(27)8-9-21(18)36-15-29-33-34-36/h4-11,14,16,21H,2-3,12-13,15H2,1H3,(H,31,38)(H,32,33);3-10,13,15,20H,2,11-12,14H2,1H3,(H,30,37)(H,31,32)/b11-8+;10-7+/t21-;20-/m00/s1.
What are the key properties of (E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 1116.90 g/mol, XLogP of 8.71, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-3-(azetidin-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-oxo-3-pyrrolidin-1-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 91604864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).