N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide

C46H39FN4O10 — CID 158206498

IUPACN-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide
SMILESCOc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)CC(=O)c4ccc(CC(=O)/C(F)=C/c5ccccc5)cc4)cc3)c(OC)c2O)ccc(C(C)=O)c1O
InChIInChI=1S/C46H39FN4O10/c1-26(52)33-17-19-37(42(60-2)40(33)55)51-46(59)34-18-20-36(43(61-3)41(34)56)50-44(57)30-13-15-32(16-14-30)49-45(58)31(21-22-48)25-38(53)29-11-9-28(10-12-29)24-39(54)35(47)23-27-7-5-4-6-8-27/h4-20,23,31,55-56H,21,24-25H2,1-3H3,(H,49,58)(H,50,57)(H,51,59)/b35-23-/t31-/m1/s1
InChIKeyWVJJUZQVSXFDCB-ARYCDTTKSA-N
MW826.83 g/mol
LogP7.69
Rot. Bonds17

About N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide

N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide (PubChem CID 158206498) has the molecular formula C46H39FN4O10 and a molecular weight of 826.83 g/mol. Its IUPAC name is N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide
PubChem CID158206498
Molecular FormulaC46H39FN4O10
Molecular Weight826.83 g/mol
Exact Mass826.27
IUPAC NameN-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide
SMILESCOc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)CC(=O)c4ccc(CC(=O)/C(F)=C/c5ccccc5)cc4)cc3)c(OC)c2O)ccc(C(C)=O)c1O
InChIInChI=1S/C46H39FN4O10/c1-26(52)33-17-19-37(42(60-2)40(33)55)51-46(59)34-18-20-36(43(61-3)41(34)56)50-44(57)30-13-15-32(16-14-30)49-45(58)31(21-22-48)25-38(53)29-11-9-28(10-12-29)24-39(54)35(47)23-27-7-5-4-6-8-27/h4-20,23,31,55-56H,21,24-25H2,1-3H3,(H,49,58)(H,50,57)(H,51,59)/b35-23-/t31-/m1/s1
InChIKeyWVJJUZQVSXFDCB-ARYCDTTKSA-N
XLogP7.69
TPSA221.22 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.83
LogP ≤ 57.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide?
The IUPAC name of N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide (CID 158206498) is N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide.
What is the SMILES notation for N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide?
The canonical SMILES for N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)CC(=O)c4ccc(CC(=O)/C(F)=C/c5ccccc5)cc4)cc3)c(OC)c2O)ccc(C(C)=O)c1O.
What is the InChIKey of N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide?
The InChIKey is WVJJUZQVSXFDCB-ARYCDTTKSA-N. The full InChI is InChI=1S/C46H39FN4O10/c1-26(52)33-17-19-37(42(60-2)40(33)55)51-46(59)34-18-20-36(43(61-3)41(34)56)50-44(57)30-13-15-32(16-14-30)49-45(58)31(21-22-48)25-38(53)29-11-9-28(10-12-29)24-39(54)35(47)23-27-7-5-4-6-8-27/h4-20,23,31,55-56H,21,24-25H2,1-3H3,(H,49,58)(H,50,57)(H,51,59)/b35-23-/t31-/m1/s1.
What are the key properties of N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide?
N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide has a molecular weight of 826.83 g/mol, XLogP of 7.69, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-3-hydroxy-2-methoxyphenyl)-4-[[4-[[(2R)-2-(cyanomethyl)-4-[4-[(Z)-3-fluoro-2-oxo-4-phenylbut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 158206498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).