(E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C58H60Cl4N18O5 — CID 90844537

IUPAC(E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCC(=O)N1CCN(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)N3CC[C@@H](N(C)C)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C29H29Cl2N9O3.C29H31Cl2N9O2/c1-18-3-5-20(6-4-18)27-28(31)35-29(34-27)23(16-26(43)39-13-11-38(12-14-39)19(2)41)33-25(42)10-7-21-15-22(30)8-9-24(21)40-17-32-36-37-40;1-18-4-6-19(7-5-18)27-28(31)35-29(34-27)23(15-26(42)39-13-12-22(16-39)38(2)3)33-25(41)11-8-20-14-21(30)9-10-24(20)40-17-32-36-37-40/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,33,42)(H,34,35);4-11,14,17,22-23H,12-13,15-16H2,1-3H3,(H,33,41)(H,34,35)/b10-7+;11-8+/t23-;22-,23+/m01/s1
InChIKeyAQBQIHHANDVAPN-YAPZBJGZSA-N
MW1231.05 g/mol
LogP7.71
Rot. Bonds17

About (E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 90844537) has the molecular formula C58H60Cl4N18O5 and a molecular weight of 1231.05 g/mol. Its IUPAC name is (E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID90844537
Molecular FormulaC58H60Cl4N18O5
Molecular Weight1231.05 g/mol
Exact Mass1228.37
IUPAC Name(E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCC(=O)N1CCN(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)N3CC[C@@H](N(C)C)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C29H29Cl2N9O3.C29H31Cl2N9O2/c1-18-3-5-20(6-4-18)27-28(31)35-29(34-27)23(16-26(43)39-13-11-38(12-14-39)19(2)41)33-25(42)10-7-21-15-22(30)8-9-24(21)40-17-32-36-37-40;1-18-4-6-19(7-5-18)27-28(31)35-29(34-27)23(15-26(42)39-13-12-22(16-39)38(2)3)33-25(41)11-8-20-14-21(30)9-10-24(20)40-17-32-36-37-40/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,33,42)(H,34,35);4-11,14,17,22-23H,12-13,15-16H2,1-3H3,(H,33,41)(H,34,35)/b10-7+;11-8+/t23-;22-,23+/m01/s1
InChIKeyAQBQIHHANDVAPN-YAPZBJGZSA-N
XLogP7.71
TPSA266.93 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.05
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide with MolForge

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Related Compounds

Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-3-(Morpholin-4-Yl)-3-Oxopropyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 57976227
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 2
CID 162684372
US20230295157, Example 106
CID 162684384
US20230295157, Example 11
CID 169058460
US20230295157, Example 105
CID 169058514
US20230295157, Example 16
CID 169058582
US20230295157, Example 199
CID 169428994
(3S)-3-[5-(6-amino-3-pyridinyl)-4-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]-2,3-dihydro-5(1H)-indolizinone
CID 71610022
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 90844537) is (E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-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-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is CC(=O)N1CCN(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)N3CC[C@@H](N(C)C)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of (E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is AQBQIHHANDVAPN-YAPZBJGZSA-N. The full InChI is InChI=1S/C29H29Cl2N9O3.C29H31Cl2N9O2/c1-18-3-5-20(6-4-18)27-28(31)35-29(34-27)23(16-26(43)39-13-11-38(12-14-39)19(2)41)33-25(42)10-7-21-15-22(30)8-9-24(21)40-17-32-36-37-40;1-18-4-6-19(7-5-18)27-28(31)35-29(34-27)23(15-26(42)39-13-12-22(16-39)38(2)3)33-25(41)11-8-20-14-21(30)9-10-24(20)40-17-32-36-37-40/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,33,42)(H,34,35);4-11,14,17,22-23H,12-13,15-16H2,1-3H3,(H,33,41)(H,34,35)/b10-7+;11-8+/t23-;22-,23+/m01/s1.
What are the key properties of (E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 1231.05 g/mol, XLogP of 7.71, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-3-(4-acetylpiperazin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 90844537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).