(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide

C60H59Cl2N13O7 — CID 158470357

IUPAC(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide
SMILESCC(=O)c1ccc(CC(=O)[C@H](CC2CCN(C(=O)c3ccccc3)C2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)C(Cc2cc(C)n(CCO)n2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C33H31ClN6O4.C27H28ClN7O3/c1-22(41)25-9-7-23(8-10-25)18-31(42)29(17-24-15-16-39(20-24)33(44)26-5-3-2-4-6-26)36-32(43)14-11-27-19-28(34)12-13-30(27)40-21-35-37-38-40;1-18-3-5-20(6-4-18)14-26(37)24(16-23-13-19(2)34(31-23)11-12-36)30-27(38)10-7-21-15-22(28)8-9-25(21)35-17-29-32-33-35/h2-14,19,21,24,29H,15-18,20H2,1H3,(H,36,43);3-10,13,15,17,24,36H,11-12,14,16H2,1-2H3,(H,30,38)/b14-11+;10-7+/t24?,29-;/m0./s1
InChIKeyHGGTWZDCMZALKX-IXCJTTTHSA-N
MW1145.12 g/mol
LogP7.05
Rot. Bonds22

About (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide

(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide (PubChem CID 158470357) has the molecular formula C60H59Cl2N13O7 and a molecular weight of 1145.12 g/mol. Its IUPAC name is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide
PubChem CID158470357
Molecular FormulaC60H59Cl2N13O7
Molecular Weight1145.12 g/mol
Exact Mass1143.40
IUPAC Name(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide
SMILESCC(=O)c1ccc(CC(=O)[C@H](CC2CCN(C(=O)c3ccccc3)C2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)C(Cc2cc(C)n(CCO)n2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C33H31ClN6O4.C27H28ClN7O3/c1-22(41)25-9-7-23(8-10-25)18-31(42)29(17-24-15-16-39(20-24)33(44)26-5-3-2-4-6-26)36-32(43)14-11-27-19-28(34)12-13-30(27)40-21-35-37-38-40;1-18-3-5-20(6-4-18)14-26(37)24(16-23-13-19(2)34(31-23)11-12-36)30-27(38)10-7-21-15-22(28)8-9-25(21)35-17-29-32-33-35/h2-14,19,21,24,29H,15-18,20H2,1H3,(H,36,43);3-10,13,15,17,24,36H,11-12,14,16H2,1-2H3,(H,30,38)/b14-11+;10-7+/t24?,29-;/m0./s1
InChIKeyHGGTWZDCMZALKX-IXCJTTTHSA-N
XLogP7.05
TPSA254.97 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.12
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-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-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide (CID 158470357) is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide is CC(=O)c1ccc(CC(=O)[C@H](CC2CCN(C(=O)c3ccccc3)C2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)C(Cc2cc(C)n(CCO)n2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide?
The InChIKey is HGGTWZDCMZALKX-IXCJTTTHSA-N. The full InChI is InChI=1S/C33H31ClN6O4.C27H28ClN7O3/c1-22(41)25-9-7-23(8-10-25)18-31(42)29(17-24-15-16-39(20-24)33(44)26-5-3-2-4-6-26)36-32(43)14-11-27-19-28(34)12-13-30(27)40-21-35-37-38-40;1-18-3-5-20(6-4-18)14-26(37)24(16-23-13-19(2)34(31-23)11-12-36)30-27(38)10-7-21-15-22(28)8-9-25(21)35-17-29-32-33-35/h2-14,19,21,24,29H,15-18,20H2,1H3,(H,36,43);3-10,13,15,17,24,36H,11-12,14,16H2,1-2H3,(H,30,38)/b14-11+;10-7+/t24?,29-;/m0./s1.
What are the key properties of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide?
(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide has a molecular weight of 1145.12 g/mol, XLogP of 7.05, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-benzoylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]-4-(4-methylphenyl)-3-oxobutan-2-yl]prop-2-enamide is sourced from PubChem (CID 158470357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).