tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate

C35H38N6O5S — CID 68804619

IUPACtert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
SMILESCc1ccc(C2CC2)cc1N(C(N)=O)c1nc(-c2ccc(NC(=O)CNC(=O)OC(C)(C)C)cc2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C35H38N6O5S/c1-21-10-11-25(23-12-13-23)18-27(21)41(32(36)44)33-40-29(30(47-33)31(43)37-19-22-8-6-5-7-9-22)24-14-16-26(17-15-24)39-28(42)20-38-34(45)46-35(2,3)4/h5-11,14-18,23H,12-13,19-20H2,1-4H3,(H2,36,44)(H,37,43)(H,38,45)(H,39,42)
InChIKeyIEOMLKIWNFBJSB-UHFFFAOYSA-N
MW654.79 g/mol
LogP6.61
Rot. Bonds10

About tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate (PubChem CID 68804619) has the molecular formula C35H38N6O5S and a molecular weight of 654.79 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
PubChem CID68804619
Molecular FormulaC35H38N6O5S
Molecular Weight654.79 g/mol
Exact Mass654.26
IUPAC Nametert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
SMILESCc1ccc(C2CC2)cc1N(C(N)=O)c1nc(-c2ccc(NC(=O)CNC(=O)OC(C)(C)C)cc2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C35H38N6O5S/c1-21-10-11-25(23-12-13-23)18-27(21)41(32(36)44)33-40-29(30(47-33)31(43)37-19-22-8-6-5-7-9-22)24-14-16-26(17-15-24)39-28(42)20-38-34(45)46-35(2,3)4/h5-11,14-18,23H,12-13,19-20H2,1-4H3,(H2,36,44)(H,37,43)(H,38,45)(H,39,42)
InChIKeyIEOMLKIWNFBJSB-UHFFFAOYSA-N
XLogP6.61
TPSA155.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate (CID 68804619) is tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate is Cc1ccc(C2CC2)cc1N(C(N)=O)c1nc(-c2ccc(NC(=O)CNC(=O)OC(C)(C)C)cc2)c(C(=O)NCc2ccccc2)s1.
What is the InChIKey of tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate?
The InChIKey is IEOMLKIWNFBJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O5S/c1-21-10-11-25(23-12-13-23)18-27(21)41(32(36)44)33-40-29(30(47-33)31(43)37-19-22-8-6-5-7-9-22)24-14-16-26(17-15-24)39-28(42)20-38-34(45)46-35(2,3)4/h5-11,14-18,23H,12-13,19-20H2,1-4H3,(H2,36,44)(H,37,43)(H,38,45)(H,39,42).
What are the key properties of tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate has a molecular weight of 654.79 g/mol, XLogP of 6.61, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 68804619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).