(E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide

C39H45ClN4O4 — CID 89346318

IUPAC(E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide
SMILESCCc1ccc(C)c(C(=O)/C=C(\C)C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3C(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C39H45ClN4O4/c1-4-29-13-12-27(2)33(25-29)36(45)24-28(3)37(46)41-34(26-30-14-16-31(40)17-15-30)39(48)44-22-20-42(21-23-44)35-11-7-6-10-32(35)38(47)43-18-8-5-9-19-43/h6-7,10-17,24-25,34H,4-5,8-9,18-23,26H2,1-3H3,(H,41,46)/b28-24+/t34-/m1/s1
InChIKeyNOCZJRIDNIXAPC-TWDQWREDSA-N
MW669.27 g/mol
LogP6.04
Rot. Bonds10

About (E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide

(E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide (PubChem CID 89346318) has the molecular formula C39H45ClN4O4 and a molecular weight of 669.27 g/mol. Its IUPAC name is (E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide
PubChem CID89346318
Molecular FormulaC39H45ClN4O4
Molecular Weight669.27 g/mol
Exact Mass668.31
IUPAC Name(E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide
SMILESCCc1ccc(C)c(C(=O)/C=C(\C)C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3C(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C39H45ClN4O4/c1-4-29-13-12-27(2)33(25-29)36(45)24-28(3)37(46)41-34(26-30-14-16-31(40)17-15-30)39(48)44-22-20-42(21-23-44)35-11-7-6-10-32(35)38(47)43-18-8-5-9-19-43/h6-7,10-17,24-25,34H,4-5,8-9,18-23,26H2,1-3H3,(H,41,46)/b28-24+/t34-/m1/s1
InChIKeyNOCZJRIDNIXAPC-TWDQWREDSA-N
XLogP6.04
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.27
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-8-hydroxy-4-oxochromene-2-carboxamide
CID 58733124
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-6-hydroxy-7-methoxy-4-oxochromene-2-carboxamide
CID 58733136
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-prop-2-enoxychromene-2-carboxamide
CID 58733079
2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
CID 21060102
(2S)-2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
CID 10281832
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-6-ethyl-4-oxochromene-2-carboxamide
CID 58768441
(2R)-2-[(1-acetylpiperidin-4-yl)amino]-3-(4-chlorophenyl)-1-piperidin-1-ylpropan-1-one
CID 141138264
4-chloro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55447451
(3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69075433
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide
CID 21060093
(3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 10283225
N-[(2R)-1-[4-[2-(2-aminoethylcarbamoyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 173136050

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide?
The IUPAC name of (E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide (CID 89346318) is (E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide is CCc1ccc(C)c(C(=O)/C=C(\C)C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3C(=O)N3CCCCC3)CC2)c1.
What is the InChIKey of (E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide?
The InChIKey is NOCZJRIDNIXAPC-TWDQWREDSA-N. The full InChI is InChI=1S/C39H45ClN4O4/c1-4-29-13-12-27(2)33(25-29)36(45)24-28(3)37(46)41-34(26-30-14-16-31(40)17-15-30)39(48)44-22-20-42(21-23-44)35-11-7-6-10-32(35)38(47)43-18-8-5-9-19-43/h6-7,10-17,24-25,34H,4-5,8-9,18-23,26H2,1-3H3,(H,41,46)/b28-24+/t34-/m1/s1.
What are the key properties of (E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide?
(E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide has a molecular weight of 669.27 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(piperidine-1-carbonyl)phenyl]piperazin-1-yl]propan-2-yl]-4-(5-ethyl-2-methylphenyl)-2-methyl-4-oxobut-2-enamide is sourced from PubChem (CID 89346318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).