(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide

C115H105Cl4N23O12 — CID 158128542

IUPAC(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide
SMILESC=C1C=C(O)c2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)CCCc3cc(Cl)ccc3-n3cnnn3)ccc2N1.CC(=O)Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CCn1ccc(C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Cc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C30H27ClN6O3.2C29H26ClN5O3.C27H26ClN7O3/c1-19-14-29(39)24-17-22(10-12-25(24)33-19)30(40)34-26(15-20-6-3-2-4-7-20)28(38)9-5-8-21-16-23(31)11-13-27(21)37-18-32-35-36-37;2*1-20(36)15-22-7-9-23(10-8-22)17-28(37)26(16-21-5-3-2-4-6-21)32-29(38)14-11-24-18-25(30)12-13-27(24)35-19-31-33-34-35;1-3-34-13-12-23(31-34)16-24(26(37)14-19-4-6-20(7-5-19)18(2)36)30-27(38)11-8-21-15-22(28)9-10-25(21)35-17-29-32-33-35/h2-4,6-7,10-14,16-18,26,33,39H,1,5,8-9,15H2,(H,34,40);2*2-14,18-19,26H,15-17H2,1H3,(H,32,38);4-13,15,17,24H,3,14,16H2,1-2H3,(H,30,38)/b;2*14-11+;11-8+/t3*26-;24-/m1000/s1
InChIKeyFSMDUKZIEUJCNR-MYEUNXRESA-N
MW2143.07 g/mol
LogP16.37
Rot. Bonds43

About (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide

(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide (PubChem CID 158128542) has the molecular formula C115H105Cl4N23O12 and a molecular weight of 2143.07 g/mol. Its IUPAC name is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide
PubChem CID158128542
Molecular FormulaC115H105Cl4N23O12
Molecular Weight2143.07 g/mol
Exact Mass2139.71
IUPAC Name(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide
SMILESC=C1C=C(O)c2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)CCCc3cc(Cl)ccc3-n3cnnn3)ccc2N1.CC(=O)Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CCn1ccc(C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Cc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C30H27ClN6O3.2C29H26ClN5O3.C27H26ClN7O3/c1-19-14-29(39)24-17-22(10-12-25(24)33-19)30(40)34-26(15-20-6-3-2-4-7-20)28(38)9-5-8-21-16-23(31)11-13-27(21)37-18-32-35-36-37;2*1-20(36)15-22-7-9-23(10-8-22)17-28(37)26(16-21-5-3-2-4-6-21)32-29(38)14-11-24-18-25(30)12-13-27(24)35-19-31-33-34-35;1-3-34-13-12-23(31-34)16-24(26(37)14-19-4-6-20(7-5-19)18(2)36)30-27(38)11-8-21-15-22(28)9-10-25(21)35-17-29-32-33-35/h2-4,6-7,10-14,16-18,26,33,39H,1,5,8-9,15H2,(H,34,40);2*2-14,18-19,26H,15-17H2,1H3,(H,32,38);4-13,15,17,24H,3,14,16H2,1-2H3,(H,30,38)/b;2*14-11+;11-8+/t3*26-;24-/m1000/s1
InChIKeyFSMDUKZIEUJCNR-MYEUNXRESA-N
XLogP16.37
TPSA460.37 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds43
Heavy Atoms154
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002143.07
LogP ≤ 516.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide?
The IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide (CID 158128542) is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide.
What is the SMILES notation for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide?
The canonical SMILES for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide is C=C1C=C(O)c2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)CCCc3cc(Cl)ccc3-n3cnnn3)ccc2N1.CC(=O)Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CCn1ccc(C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Cc2ccc(C(C)=O)cc2)n1.
What is the InChIKey of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide?
The InChIKey is FSMDUKZIEUJCNR-MYEUNXRESA-N. The full InChI is InChI=1S/C30H27ClN6O3.2C29H26ClN5O3.C27H26ClN7O3/c1-19-14-29(39)24-17-22(10-12-25(24)33-19)30(40)34-26(15-20-6-3-2-4-7-20)28(38)9-5-8-21-16-23(31)11-13-27(21)37-18-32-35-36-37;2*1-20(36)15-22-7-9-23(10-8-22)17-28(37)26(16-21-5-3-2-4-6-21)32-29(38)14-11-24-18-25(30)12-13-27(24)35-19-31-33-34-35;1-3-34-13-12-23(31-34)16-24(26(37)14-19-4-6-20(7-5-19)18(2)36)30-27(38)11-8-21-15-22(28)9-10-25(21)35-17-29-32-33-35/h2-4,6-7,10-14,16-18,26,33,39H,1,5,8-9,15H2,(H,34,40);2*2-14,18-19,26H,15-17H2,1H3,(H,32,38);4-13,15,17,24H,3,14,16H2,1-2H3,(H,30,38)/b;2*14-11+;11-8+/t3*26-;24-/m1000/s1.
What are the key properties of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide?
(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide has a molecular weight of 2143.07 g/mol, XLogP of 16.37, 43 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide is sourced from PubChem (CID 158128542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).