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

C44H62ClN5O6S — CID 20781901

IUPACN-[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
SMILESCCC(Oc1ccc(C(C)(C)CC)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)c1
InChIInChI=1S/C44H62ClN5O6S/c1-13-37(56-38-21-16-31(44(10,11)14-2)25-30(38)27-43(7,8)9)41(52)47-32-17-19-34(45)36(26-32)49-42(53)39(40(51)28(4)5)48-35-20-18-33(24-29(35)6)50(15-3)23-22-46-57(12,54)55/h16-21,24-26,28,37,46H,13-15,22-23,27H2,1-12H3,(H,47,52)(H,49,53)/b48-39+
InChIKeyBHTVUZVNCAURGK-ZOJZNMBWSA-N
MW824.53 g/mol
LogP9.03
Rot. Bonds19

About 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

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 (PubChem CID 20781901) has the molecular formula C44H62ClN5O6S and a molecular weight of 824.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID20781901
Molecular FormulaC44H62ClN5O6S
Molecular Weight824.53 g/mol
Exact Mass823.41
IUPAC NameN-[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
SMILESCCC(Oc1ccc(C(C)(C)CC)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)c1
InChIInChI=1S/C44H62ClN5O6S/c1-13-37(56-38-21-16-31(44(10,11)14-2)25-30(38)27-43(7,8)9)41(52)47-32-17-19-34(45)36(26-32)49-42(53)39(40(51)28(4)5)48-35-20-18-33(24-29(35)6)50(15-3)23-22-46-57(12,54)55/h16-21,24-26,28,37,46H,13-15,22-23,27H2,1-12H3,(H,47,52)(H,49,53)/b48-39+
InChIKeyBHTVUZVNCAURGK-ZOJZNMBWSA-N
XLogP9.03
TPSA146.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.53
LogP ≤ 59.03
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-[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 with MolForge

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Related Compounds

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
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
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
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide
CID 139624753
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
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
[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate
CID 54333146
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
CID 101292228
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide
CID 101307852
2-[4-tert-butyl-2-(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide
CID 20580508

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(Oc1ccc(C(C)(C)CC)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)c1.
What is the InChIKey of 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?
The InChIKey is BHTVUZVNCAURGK-ZOJZNMBWSA-N. The full InChI is InChI=1S/C44H62ClN5O6S/c1-13-37(56-38-21-16-31(44(10,11)14-2)25-30(38)27-43(7,8)9)41(52)47-32-17-19-34(45)36(26-32)49-42(53)39(40(51)28(4)5)48-35-20-18-33(24-29(35)6)50(15-3)23-22-46-57(12,54)55/h16-21,24-26,28,37,46H,13-15,22-23,27H2,1-12H3,(H,47,52)(H,49,53)/b48-39+.
What are the key properties of 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?
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 has a molecular weight of 824.53 g/mol, XLogP of 9.03, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20781901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).