N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide

C45H64ClN5O6S — CID 59694897

IUPACN-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide
SMILESCCC(Oc1ccc(CC(C)(C)C)cc1CC(C)(C)C)C(=O)Nc1ccc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)C(C)(C)C)c1
InChIInChI=1S/C45H64ClN5O6S/c1-14-37(57-38-21-16-30(27-43(4,5)6)25-31(38)28-44(7,8)9)41(53)48-32-17-19-34(46)36(26-32)50-42(54)39(40(52)45(10,11)12)49-35-20-18-33(24-29(35)3)51(15-2)23-22-47-58(13,55)56/h16-21,24-26,37,47H,14-15,22-23,27-28H2,1-13H3,(H,48,53)(H,50,54)/b49-39+
InChIKeyNNPDYKYOQAALQC-WMDAMAIOSA-N
MW838.56 g/mol
LogP9.32
Rot. Bonds17

About N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide

N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide (PubChem CID 59694897) has the molecular formula C45H64ClN5O6S and a molecular weight of 838.56 g/mol. Its IUPAC name is N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound NameN-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide
PubChem CID59694897
Molecular FormulaC45H64ClN5O6S
Molecular Weight838.56 g/mol
Exact Mass837.43
IUPAC NameN-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide
SMILESCCC(Oc1ccc(CC(C)(C)C)cc1CC(C)(C)C)C(=O)Nc1ccc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)C(C)(C)C)c1
InChIInChI=1S/C45H64ClN5O6S/c1-14-37(57-38-21-16-30(27-43(4,5)6)25-31(38)28-44(7,8)9)41(53)48-32-17-19-34(46)36(26-32)50-42(54)39(40(52)45(10,11)12)49-35-20-18-33(24-29(35)3)51(15-2)23-22-47-58(13,55)56/h16-21,24-26,37,47H,14-15,22-23,27-28H2,1-13H3,(H,48,53)(H,50,54)/b49-39+
InChIKeyNNPDYKYOQAALQC-WMDAMAIOSA-N
XLogP9.32
TPSA146.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.56
LogP ≤ 59.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide with MolForge

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Related Compounds

N-[2-chloro-5-[2-[2-(2,2-dimethylpropyl)-4-(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-methyl-3-oxopentanamide
CID 20781901
N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide
CID 21303667
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide
CID 136900267
N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide
CID 21015263
3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide
CID 23382975
N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 54379502
N-[2-(N-ethyl-3,4-dimethylanilino)ethyl]methanesulfonamide
CID 21292728
[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate
CID 54333146
dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate
CID 59894110
2-[C-[[2-chloro-5-(sulfinatoamino)phenyl]carbamoyl]-N-[4-(diethylamino)-2-methylphenyl]carbonimidoyl]-3-[3-(methanesulfonamido)propyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidine
CID 136620237
tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
CID 173415406
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;hydrochloride
CID 23320322

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide (CID 59694897) is N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide is CCC(Oc1ccc(CC(C)(C)C)cc1CC(C)(C)C)C(=O)Nc1ccc(Cl)c(NC(=O)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(=O)C(C)(C)C)c1.
What is the InChIKey of N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide?
The InChIKey is NNPDYKYOQAALQC-WMDAMAIOSA-N. The full InChI is InChI=1S/C45H64ClN5O6S/c1-14-37(57-38-21-16-30(27-43(4,5)6)25-31(38)28-44(7,8)9)41(53)48-32-17-19-34(46)36(26-32)50-42(54)39(40(52)45(10,11)12)49-35-20-18-33(24-29(35)3)51(15-2)23-22-47-58(13,55)56/h16-21,24-26,37,47H,14-15,22-23,27-28H2,1-13H3,(H,48,53)(H,50,54)/b49-39+.
What are the key properties of N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide?
N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide has a molecular weight of 838.56 g/mol, XLogP of 9.32, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 59694897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).