[1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

C49H53ClN4O7S — CID 20589220

IUPAC[1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCCC(C)(C)c1cc(C(C)(C)CC)c2oc(/C(C#N)=C/c3ccc(N(C(=O)OC(C(=O)Nc4ccc(S(C)(=O)=O)cc4Cl)C(=O)c4ccccc4)C4CCCC4)cc3C)nc2c1
InChIInChI=1S/C49H53ClN4O7S/c1-9-48(4,5)34-26-38(49(6,7)10-2)43-41(27-34)53-46(60-43)33(29-51)25-32-20-21-36(24-30(32)3)54(35-18-14-15-19-35)47(57)61-44(42(55)31-16-12-11-13-17-31)45(56)52-40-23-22-37(28-39(40)50)62(8,58)59/h11-13,16-17,20-28,35,44H,9-10,14-15,18-19H2,1-8H3,(H,52,56)/b33-25+
InChIKeyRNNRRSMWXUUORP-INKHBPHZSA-N
MW877.50 g/mol
LogP11.41
Rot. Bonds14

About [1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

[1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (PubChem CID 20589220) has the molecular formula C49H53ClN4O7S and a molecular weight of 877.50 g/mol. Its IUPAC name is [1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate.

Molecular Properties

Compound Name[1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
PubChem CID20589220
Molecular FormulaC49H53ClN4O7S
Molecular Weight877.50 g/mol
Exact Mass876.33
IUPAC Name[1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCCC(C)(C)c1cc(C(C)(C)CC)c2oc(/C(C#N)=C/c3ccc(N(C(=O)OC(C(=O)Nc4ccc(S(C)(=O)=O)cc4Cl)C(=O)c4ccccc4)C4CCCC4)cc3C)nc2c1
InChIInChI=1S/C49H53ClN4O7S/c1-9-48(4,5)34-26-38(49(6,7)10-2)43-41(27-34)53-46(60-43)33(29-51)25-32-20-21-36(24-30(32)3)54(35-18-14-15-19-35)47(57)61-44(42(55)31-16-12-11-13-17-31)45(56)52-40-23-22-37(28-39(40)50)62(8,58)59/h11-13,16-17,20-28,35,44H,9-10,14-15,18-19H2,1-8H3,(H,52,56)/b33-25+
InChIKeyRNNRRSMWXUUORP-INKHBPHZSA-N
XLogP11.41
TPSA159.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.50
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The IUPAC name of [1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (CID 20589220) is [1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate.
What is the SMILES notation for [1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The canonical SMILES for [1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is CCC(C)(C)c1cc(C(C)(C)CC)c2oc(/C(C#N)=C/c3ccc(N(C(=O)OC(C(=O)Nc4ccc(S(C)(=O)=O)cc4Cl)C(=O)c4ccccc4)C4CCCC4)cc3C)nc2c1.
What is the InChIKey of [1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The InChIKey is RNNRRSMWXUUORP-INKHBPHZSA-N. The full InChI is InChI=1S/C49H53ClN4O7S/c1-9-48(4,5)34-26-38(49(6,7)10-2)43-41(27-34)53-46(60-43)33(29-51)25-32-20-21-36(24-30(32)3)54(35-18-14-15-19-35)47(57)61-44(42(55)31-16-12-11-13-17-31)45(56)52-40-23-22-37(28-39(40)50)62(8,58)59/h11-13,16-17,20-28,35,44H,9-10,14-15,18-19H2,1-8H3,(H,52,56)/b33-25+.
What are the key properties of [1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
[1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate has a molecular weight of 877.50 g/mol, XLogP of 11.41, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is sourced from PubChem (CID 20589220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).