(E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide

C120H112Cl4N26O10 — CID 160895723

IUPAC(E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide
SMILESC=C(N)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)N1CCN(c2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc2)CC1.Cc1nc(-c2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc2)no1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C32H32ClN7O3.C31H31ClN6O2.C29H24ClN7O3.C28H25ClN6O2/c1-23(41)38-15-17-39(18-16-38)28-11-7-25(8-12-28)20-31(42)29(19-24-5-3-2-4-6-24)35-32(43)14-9-26-21-27(33)10-13-30(26)40-22-34-36-37-40;32-26-12-15-29(38-22-33-35-36-38)25(21-26)11-16-31(40)34-28(19-23-7-3-1-4-8-23)30(39)20-24-9-13-27(14-10-24)37-17-5-2-6-18-37;1-19-32-29(34-40-19)22-9-7-21(8-10-22)16-27(38)25(15-20-5-3-2-4-6-20)33-28(39)14-11-23-17-24(30)12-13-26(23)37-18-31-35-36-37;1-19(30)22-9-7-21(8-10-22)16-27(36)25(15-20-5-3-2-4-6-20)32-28(37)14-11-23-17-24(29)12-13-26(23)35-18-31-33-34-35/h2-14,21-22,29H,15-20H2,1H3,(H,35,43);1,3-4,7-16,21-22,28H,2,5-6,17-20H2,(H,34,40);2-14,17-18,25H,15-16H2,1H3,(H,33,39);2-14,17-18,25H,1,15-16,30H2,(H,32,37)/b14-9+;16-11+;2*14-11+/t29-;28-;2*25-/m0000/s1
InChIKeySOVSTKOOEMPROD-FDWLUZNVSA-N
MW2220.20 g/mol
LogP16.42
Rot. Bonds40

About (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide

(E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide (PubChem CID 160895723) has the molecular formula C120H112Cl4N26O10 and a molecular weight of 2220.20 g/mol. Its IUPAC name is (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide
PubChem CID160895723
Molecular FormulaC120H112Cl4N26O10
Molecular Weight2220.20 g/mol
Exact Mass2216.78
IUPAC Name(E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide
SMILESC=C(N)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)N1CCN(c2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc2)CC1.Cc1nc(-c2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc2)no1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C32H32ClN7O3.C31H31ClN6O2.C29H24ClN7O3.C28H25ClN6O2/c1-23(41)38-15-17-39(18-16-38)28-11-7-25(8-12-28)20-31(42)29(19-24-5-3-2-4-6-24)35-32(43)14-9-26-21-27(33)10-13-30(26)40-22-34-36-37-40;32-26-12-15-29(38-22-33-35-36-38)25(21-26)11-16-31(40)34-28(19-23-7-3-1-4-8-23)30(39)20-24-9-13-27(14-10-24)37-17-5-2-6-18-37;1-19-32-29(34-40-19)22-9-7-21(8-10-22)16-27(38)25(15-20-5-3-2-4-6-20)33-28(39)14-11-23-17-24(30)12-13-26(23)37-18-31-35-36-37;1-19(30)22-9-7-21(8-10-22)16-27(36)25(15-20-5-3-2-4-6-20)32-28(37)14-11-23-17-24(29)12-13-26(23)35-18-31-33-34-35/h2-14,21-22,29H,15-20H2,1H3,(H,35,43);1,3-4,7-16,21-22,28H,2,5-6,17-20H2,(H,34,40);2-14,17-18,25H,15-16H2,1H3,(H,33,39);2-14,17-18,25H,1,15-16,30H2,(H,32,37)/b14-9+;16-11+;2*14-11+/t29-;28-;2*25-/m0000/s1
InChIKeySOVSTKOOEMPROD-FDWLUZNVSA-N
XLogP16.42
TPSA450.81 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds40
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002220.20
LogP ≤ 516.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide (CID 160895723) is (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide is C=C(N)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)N1CCN(c2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc2)CC1.Cc1nc(-c2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc2)no1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(N2CCCCC2)cc1.
What is the InChIKey of (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide?
The InChIKey is SOVSTKOOEMPROD-FDWLUZNVSA-N. The full InChI is InChI=1S/C32H32ClN7O3.C31H31ClN6O2.C29H24ClN7O3.C28H25ClN6O2/c1-23(41)38-15-17-39(18-16-38)28-11-7-25(8-12-28)20-31(42)29(19-24-5-3-2-4-6-24)35-32(43)14-9-26-21-27(33)10-13-30(26)40-22-34-36-37-40;32-26-12-15-29(38-22-33-35-36-38)25(21-26)11-16-31(40)34-28(19-23-7-3-1-4-8-23)30(39)20-24-9-13-27(14-10-24)37-17-5-2-6-18-37;1-19-32-29(34-40-19)22-9-7-21(8-10-22)16-27(38)25(15-20-5-3-2-4-6-20)33-28(39)14-11-23-17-24(30)12-13-26(23)37-18-31-35-36-37;1-19(30)22-9-7-21(8-10-22)16-27(36)25(15-20-5-3-2-4-6-20)32-28(37)14-11-23-17-24(29)12-13-26(23)35-18-31-33-34-35/h2-14,21-22,29H,15-20H2,1H3,(H,35,43);1,3-4,7-16,21-22,28H,2,5-6,17-20H2,(H,34,40);2-14,17-18,25H,15-16H2,1H3,(H,33,39);2-14,17-18,25H,1,15-16,30H2,(H,32,37)/b14-9+;16-11+;2*14-11+/t29-;28-;2*25-/m0000/s1.
What are the key properties of (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide?
(E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide has a molecular weight of 2220.20 g/mol, XLogP of 16.42, 40 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-[4-(1-aminoethenyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-piperidin-1-ylphenyl)butan-2-yl]prop-2-enamide is sourced from PubChem (CID 160895723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).