(E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide

C48H53FN8O5S — CID 164531467

IUPAC(E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCCCC(c1ccc(CCC(=O)NCCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)N(C)C(=O)/C(C#N)=C/c1nccs1
InChIInChI=1S/C48H53FN8O5S/c1-3-10-42(55(2)47(61)36(32-50)31-44-52-23-28-63-44)35-18-14-33(15-19-35)17-21-43(58)51-22-9-5-4-6-13-45(59)56-24-26-57(27-25-56)48(62)39-29-34(16-20-40(39)49)30-41-37-11-7-8-12-38(37)46(60)54-53-41/h7-8,11-12,14-16,18-20,23,28-29,31,42H,3-6,9-10,13,17,21-22,24-27,30H2,1-2H3,(H,51,58)(H,54,60)/b36-31+
InChIKeyNNKPGNXUMAGGQS-XKMRCYARSA-N
MW873.07 g/mol
LogP7.00
Rot. Bonds19

About (E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide

(E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 164531467) has the molecular formula C48H53FN8O5S and a molecular weight of 873.07 g/mol. Its IUPAC name is (E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID164531467
Molecular FormulaC48H53FN8O5S
Molecular Weight873.07 g/mol
Exact Mass872.38
IUPAC Name(E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCCCC(c1ccc(CCC(=O)NCCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)N(C)C(=O)/C(C#N)=C/c1nccs1
InChIInChI=1S/C48H53FN8O5S/c1-3-10-42(55(2)47(61)36(32-50)31-44-52-23-28-63-44)35-18-14-33(15-19-35)17-21-43(58)51-22-9-5-4-6-13-45(59)56-24-26-57(27-25-56)48(62)39-29-34(16-20-40(39)49)30-41-37-11-7-8-12-38(37)46(60)54-53-41/h7-8,11-12,14-16,18-20,23,28-29,31,42H,3-6,9-10,13,17,21-22,24-27,30H2,1-2H3,(H,51,58)(H,54,60)/b36-31+
InChIKeyNNKPGNXUMAGGQS-XKMRCYARSA-N
XLogP7.00
TPSA172.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.07
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-acetamidoethyl)-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanamide
CID 129147553
3-[4-[1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]-methylamino]butyl]phenyl]propanoic acid
CID 164531519
tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate
CID 176578546
(1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 129147551
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
CID 176580894
CID 176580894
4-[[4-fluoro-3-[4-[3-(3-iodophenyl)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 118905690
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
CID 153365235
3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-[2-[3-[2-[2-(3-isocyanopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethyl]-N-methylpropanamide
CID 169034837
6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide
CID 162515622

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide (CID 164531467) is (E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide is CCCC(c1ccc(CCC(=O)NCCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)N(C)C(=O)/C(C#N)=C/c1nccs1.
What is the InChIKey of (E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is NNKPGNXUMAGGQS-XKMRCYARSA-N. The full InChI is InChI=1S/C48H53FN8O5S/c1-3-10-42(55(2)47(61)36(32-50)31-44-52-23-28-63-44)35-18-14-33(15-19-35)17-21-43(58)51-22-9-5-4-6-13-45(59)56-24-26-57(27-25-56)48(62)39-29-34(16-20-40(39)49)30-41-37-11-7-8-12-38(37)46(60)54-53-41/h7-8,11-12,14-16,18-20,23,28-29,31,42H,3-6,9-10,13,17,21-22,24-27,30H2,1-2H3,(H,51,58)(H,54,60)/b36-31+.
What are the key properties of (E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 873.07 g/mol, XLogP of 7.00, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[1-[4-[3-[[7-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxopropyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 164531467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).