[1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

C52H60ClN5O8S — CID 59930918

IUPAC[1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCc1cc(N(C(=O)OC(C(=O)Nc2cc(Cc3ccc(NS(C)(=O)=O)cc3O)ccc2Cl)C(=O)C(C)(C)C)C2CCCC2)ccc1/C=C(\C#N)c1nc2cc(C(C)(C)CC(C)(C)C)ccc2o1
InChIInChI=1S/C52H60ClN5O8S/c1-31-23-39(20-17-33(31)26-35(29-54)48-56-42-27-36(18-22-44(42)65-48)52(8,9)30-50(2,3)4)58(38-13-11-12-14-38)49(62)66-45(46(60)51(5,6)7)47(61)55-41-25-32(15-21-40(41)53)24-34-16-19-37(28-43(34)59)57-67(10,63)64/h15-23,25-28,38,45,57,59H,11-14,24,30H2,1-10H3,(H,55,61)/b35-26+
InChIKeyPBOXBFLZJDSPMB-MDAYZVFASA-N
MW950.60 g/mol
LogP11.74
Rot. Bonds14

About [1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

[1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (PubChem CID 59930918) has the molecular formula C52H60ClN5O8S and a molecular weight of 950.60 g/mol. Its IUPAC name is [1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate.

Molecular Properties

Compound Name[1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
PubChem CID59930918
Molecular FormulaC52H60ClN5O8S
Molecular Weight950.60 g/mol
Exact Mass949.39
IUPAC Name[1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCc1cc(N(C(=O)OC(C(=O)Nc2cc(Cc3ccc(NS(C)(=O)=O)cc3O)ccc2Cl)C(=O)C(C)(C)C)C2CCCC2)ccc1/C=C(\C#N)c1nc2cc(C(C)(C)CC(C)(C)C)ccc2o1
InChIInChI=1S/C52H60ClN5O8S/c1-31-23-39(20-17-33(31)26-35(29-54)48-56-42-27-36(18-22-44(42)65-48)52(8,9)30-50(2,3)4)58(38-13-11-12-14-38)49(62)66-45(46(60)51(5,6)7)47(61)55-41-25-32(15-21-40(41)53)24-34-16-19-37(28-43(34)59)57-67(10,63)64/h15-23,25-28,38,45,57,59H,11-14,24,30H2,1-10H3,(H,55,61)/b35-26+
InChIKeyPBOXBFLZJDSPMB-MDAYZVFASA-N
XLogP11.74
TPSA191.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.60
LogP ≤ 511.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The IUPAC name of [1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (CID 59930918) is [1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate.
What is the SMILES notation for [1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The canonical SMILES for [1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is Cc1cc(N(C(=O)OC(C(=O)Nc2cc(Cc3ccc(NS(C)(=O)=O)cc3O)ccc2Cl)C(=O)C(C)(C)C)C2CCCC2)ccc1/C=C(\C#N)c1nc2cc(C(C)(C)CC(C)(C)C)ccc2o1.
What is the InChIKey of [1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The InChIKey is PBOXBFLZJDSPMB-MDAYZVFASA-N. The full InChI is InChI=1S/C52H60ClN5O8S/c1-31-23-39(20-17-33(31)26-35(29-54)48-56-42-27-36(18-22-44(42)65-48)52(8,9)30-50(2,3)4)58(38-13-11-12-14-38)49(62)66-45(46(60)51(5,6)7)47(61)55-41-25-32(15-21-40(41)53)24-34-16-19-37(28-43(34)59)57-67(10,63)64/h15-23,25-28,38,45,57,59H,11-14,24,30H2,1-10H3,(H,55,61)/b35-26+.
What are the key properties of [1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
[1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate has a molecular weight of 950.60 g/mol, XLogP of 11.74, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[[2-hydroxy-4-(methanesulfonamido)phenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is sourced from PubChem (CID 59930918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).