(E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide

C114H99Cl4FN24O14S — CID 159766476

IUPAC(E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide
SMILESCC(=O)c1ccc(CC(=O)[C@H](CC(=O)N2CCS(=O)(=O)CC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cc(C(=O)O)nn2)cc1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)NC(Cc1ccccc1)C(=O)Cc1ccc(C2=NN=CC2)cc1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccc(F)cc1)C(=O)Cc1ccc(C2=NN=CC2)cc1
InChIInChI=1S/C29H23ClFN7O2.C29H24ClN7O2.C29H25ClN4O4.C27H27ClN6O6S/c30-23-8-11-27(38-18-33-36-37-38)22(17-23)7-12-29(40)34-26(15-19-3-9-24(31)10-4-19)28(39)16-20-1-5-21(6-2-20)25-13-14-32-35-25;30-24-11-12-27(37-19-32-35-36-37)23(18-24)10-13-29(39)33-26(16-20-4-2-1-3-5-20)28(38)17-21-6-8-22(9-7-21)25-14-15-31-34-25;1-19-7-9-21(10-8-19)16-27(35)24(15-20-5-3-2-4-6-20)31-28(36)14-11-22-17-23(30)12-13-26(22)34-18-25(29(37)38)32-33-34;1-18(35)20-4-2-19(3-5-20)14-25(36)23(16-27(38)33-10-12-41(39,40)13-11-33)30-26(37)9-6-21-15-22(28)7-8-24(21)34-17-29-31-32-34/h1-12,14,17-18,26H,13,15-16H2,(H,34,40);1-13,15,18-19,26H,14,16-17H2,(H,33,39);2-14,17-18,24H,15-16H2,1H3,(H,31,36)(H,37,38);2-9,15,17,23H,10-14,16H2,1H3,(H,30,37)/b12-7+;13-10+;14-11+;9-6+/t26-;;24-;23-/m0.00/s1
InChIKeyNFOJSPDBAOTULT-OVUKNXFPSA-N
MW2222.08 g/mol
LogP14.19
Rot. Bonds40

About (E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide

(E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide (PubChem CID 159766476) has the molecular formula C114H99Cl4FN24O14S and a molecular weight of 2222.08 g/mol. Its IUPAC name is (E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide
PubChem CID159766476
Molecular FormulaC114H99Cl4FN24O14S
Molecular Weight2222.08 g/mol
Exact Mass2218.62
IUPAC Name(E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide
SMILESCC(=O)c1ccc(CC(=O)[C@H](CC(=O)N2CCS(=O)(=O)CC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cc(C(=O)O)nn2)cc1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)NC(Cc1ccccc1)C(=O)Cc1ccc(C2=NN=CC2)cc1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccc(F)cc1)C(=O)Cc1ccc(C2=NN=CC2)cc1
InChIInChI=1S/C29H23ClFN7O2.C29H24ClN7O2.C29H25ClN4O4.C27H27ClN6O6S/c30-23-8-11-27(38-18-33-36-37-38)22(17-23)7-12-29(40)34-26(15-19-3-9-24(31)10-4-19)28(39)16-20-1-5-21(6-2-20)25-13-14-32-35-25;30-24-11-12-27(37-19-32-35-36-37)23(18-24)10-13-29(39)33-26(16-20-4-2-1-3-5-20)28(38)17-21-6-8-22(9-7-21)25-14-15-31-34-25;1-19-7-9-21(10-8-19)16-27(35)24(15-20-5-3-2-4-6-20)31-28(36)14-11-22-17-23(30)12-13-26(22)34-18-25(29(37)38)32-33-34;1-18(35)20-4-2-19(3-5-20)14-25(36)23(16-27(38)33-10-12-41(39,40)13-11-33)30-26(37)9-6-21-15-22(28)7-8-24(21)34-17-29-31-32-34/h1-12,14,17-18,26H,13,15-16H2,(H,34,40);1-13,15,18-19,26H,14,16-17H2,(H,33,39);2-14,17-18,24H,15-16H2,1H3,(H,31,36)(H,37,38);2-9,15,17,23H,10-14,16H2,1H3,(H,30,37)/b12-7+;13-10+;14-11+;9-6+/t26-;;24-;23-/m0.00/s1
InChIKeyNFOJSPDBAOTULT-OVUKNXFPSA-N
XLogP14.19
TPSA504.45 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds40
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002222.08
LogP ≤ 514.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze (E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide (CID 159766476) is (E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide is CC(=O)c1ccc(CC(=O)[C@H](CC(=O)N2CCS(=O)(=O)CC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cc(C(=O)O)nn2)cc1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)NC(Cc1ccccc1)C(=O)Cc1ccc(C2=NN=CC2)cc1.O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccc(F)cc1)C(=O)Cc1ccc(C2=NN=CC2)cc1.
What is the InChIKey of (E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide?
The InChIKey is NFOJSPDBAOTULT-OVUKNXFPSA-N. The full InChI is InChI=1S/C29H23ClFN7O2.C29H24ClN7O2.C29H25ClN4O4.C27H27ClN6O6S/c30-23-8-11-27(38-18-33-36-37-38)22(17-23)7-12-29(40)34-26(15-19-3-9-24(31)10-4-19)28(39)16-20-1-5-21(6-2-20)25-13-14-32-35-25;30-24-11-12-27(37-19-32-35-36-37)23(18-24)10-13-29(39)33-26(16-20-4-2-1-3-5-20)28(38)17-21-6-8-22(9-7-21)25-14-15-31-34-25;1-19-7-9-21(10-8-19)16-27(35)24(15-20-5-3-2-4-6-20)31-28(36)14-11-22-17-23(30)12-13-26(22)34-18-25(29(37)38)32-33-34;1-18(35)20-4-2-19(3-5-20)14-25(36)23(16-27(38)33-10-12-41(39,40)13-11-33)30-26(37)9-6-21-15-22(28)7-8-24(21)34-17-29-31-32-34/h1-12,14,17-18,26H,13,15-16H2,(H,34,40);1-13,15,18-19,26H,14,16-17H2,(H,33,39);2-14,17-18,24H,15-16H2,1H3,(H,31,36)(H,37,38);2-9,15,17,23H,10-14,16H2,1H3,(H,30,37)/b12-7+;13-10+;14-11+;9-6+/t26-;;24-;23-/m0.00/s1.
What are the key properties of (E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide?
(E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide has a molecular weight of 2222.08 g/mol, XLogP of 14.19, 40 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide is sourced from PubChem (CID 159766476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).