(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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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

C142H141Cl10N43O12 — CID 159021779

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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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.CCCN(CCOC)C(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(C)cc2)c(Cl)[nH]1.Cc1ccc(-c2nc([C@H](CC(=O)N3CC[C@@H](N(C)C)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)NC3CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)NCc3ccncc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C29H29Cl2N9O3.C29H31Cl2N9O2.C29H25Cl2N9O2.C29H32Cl2N8O3.C26H24Cl2N8O2/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;1-18-2-4-20(5-3-18)27-28(31)37-29(36-27)23(15-26(42)33-16-19-10-12-32-13-11-19)35-25(41)9-6-21-14-22(30)7-8-24(21)40-17-34-38-39-40;1-4-13-38(14-15-42-3)26(41)17-23(29-34-27(28(31)35-29)20-7-5-19(2)6-8-20)33-25(40)12-9-21-16-22(30)10-11-24(21)39-18-32-36-37-39;1-15-2-4-16(5-3-15)24-25(28)33-26(32-24)20(13-23(38)30-19-8-9-19)31-22(37)11-6-17-12-18(27)7-10-21(17)36-14-29-34-35-36/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);2-14,17,23H,15-16H2,1H3,(H,33,42)(H,35,41)(H,36,37);5-12,16,18,23H,4,13-15,17H2,1-3H3,(H,33,40)(H,34,35);2-7,10-12,14,19-20H,8-9,13H2,1H3,(H,30,38)(H,31,37)(H,32,33)/b10-7+;11-8+;9-6+;12-9+;11-6+/t23-;22-,23+;2*23-;20-/m01000/s1
InChIKeyJTUDODDDHOKOHD-HZLCDNMYSA-N
MW2996.51 g/mol
LogP21.37
Rot. Bonds49

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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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 159021779) has the molecular formula C142H141Cl10N43O12 and a molecular weight of 2996.51 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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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 CID159021779
Molecular FormulaC142H141Cl10N43O12
Molecular Weight2996.51 g/mol
Exact Mass2989.86
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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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.CCCN(CCOC)C(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(C)cc2)c(Cl)[nH]1.Cc1ccc(-c2nc([C@H](CC(=O)N3CC[C@@H](N(C)C)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)NC3CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)NCc3ccncc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C29H29Cl2N9O3.C29H31Cl2N9O2.C29H25Cl2N9O2.C29H32Cl2N8O3.C26H24Cl2N8O2/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;1-18-2-4-20(5-3-18)27-28(31)37-29(36-27)23(15-26(42)33-16-19-10-12-32-13-11-19)35-25(41)9-6-21-14-22(30)7-8-24(21)40-17-34-38-39-40;1-4-13-38(14-15-42-3)26(41)17-23(29-34-27(28(31)35-29)20-7-5-19(2)6-8-20)33-25(40)12-9-21-16-22(30)10-11-24(21)39-18-32-36-37-39;1-15-2-4-16(5-3-15)24-25(28)33-26(32-24)20(13-23(38)30-19-8-9-19)31-22(37)11-6-17-12-18(27)7-10-21(17)36-14-29-34-35-36/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);2-14,17,23H,15-16H2,1H3,(H,33,42)(H,35,41)(H,36,37);5-12,16,18,23H,4,13-15,17H2,1-3H3,(H,33,40)(H,34,35);2-7,10-12,14,19-20H,8-9,13H2,1H3,(H,30,38)(H,31,37)(H,32,33)/b10-7+;11-8+;9-6+;12-9+;11-6+/t23-;22-,23+;2*23-;20-/m01000/s1
InChIKeyJTUDODDDHOKOHD-HZLCDNMYSA-N
XLogP21.37
TPSA671.70 Ų
H-Bond Donors12
H-Bond Acceptors39
Rotatable Bonds49
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002996.51
LogP ≤ 521.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1039

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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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

6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(2-fluoro-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-(2-fluoro-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;2-[5-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-4-(2-fluoro-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167691726
(E)-N-[(1S)-1-[5-chloro-4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 57976262
methyl N-[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 57976340
tert-butyl (1R,4R)-5-[(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 57976394
(E)-N-[(1S)-1-[5-chloro-4-[5-(morpholine-4-carbonyl)-3-pyridinyl]-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 57976486
(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 59559748
(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)propanamide
CID 59559750
(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)propanamide
CID 59559758
(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 59559773
(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide
CID 59559776
(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide
CID 59559780
(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 59559782

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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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 159021779) 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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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.CCCN(CCOC)C(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(C)cc2)c(Cl)[nH]1.Cc1ccc(-c2nc([C@H](CC(=O)N3CC[C@@H](N(C)C)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)NC3CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)NCc3ccncc3)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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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 JTUDODDDHOKOHD-HZLCDNMYSA-N. The full InChI is InChI=1S/C29H29Cl2N9O3.C29H31Cl2N9O2.C29H25Cl2N9O2.C29H32Cl2N8O3.C26H24Cl2N8O2/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;1-18-2-4-20(5-3-18)27-28(31)37-29(36-27)23(15-26(42)33-16-19-10-12-32-13-11-19)35-25(41)9-6-21-14-22(30)7-8-24(21)40-17-34-38-39-40;1-4-13-38(14-15-42-3)26(41)17-23(29-34-27(28(31)35-29)20-7-5-19(2)6-8-20)33-25(40)12-9-21-16-22(30)10-11-24(21)39-18-32-36-37-39;1-15-2-4-16(5-3-15)24-25(28)33-26(32-24)20(13-23(38)30-19-8-9-19)31-22(37)11-6-17-12-18(27)7-10-21(17)36-14-29-34-35-36/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);2-14,17,23H,15-16H2,1H3,(H,33,42)(H,35,41)(H,36,37);5-12,16,18,23H,4,13-15,17H2,1-3H3,(H,33,40)(H,34,35);2-7,10-12,14,19-20H,8-9,13H2,1H3,(H,30,38)(H,31,37)(H,32,33)/b10-7+;11-8+;9-6+;12-9+;11-6+/t23-;22-,23+;2*23-;20-/m01000/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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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 2996.51 g/mol, XLogP of 21.37, 49 rotatable bonds, 12 hydrogen bond donors, and 39 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;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-cyclopropylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(2-methoxyethyl)-N-propylpropanamide;(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)propanamide;(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 159021779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).