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

C35H38N6O5S — CID 11422408

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

tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate (PubChem CID 11422408) has the molecular formula C35H38N6O5S and a molecular weight of 654.79 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
• PubChem CID: 11422408
• Molecular Formula: C35H38N6O5S
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.26
• IUPAC Name: tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
• SMILES: Cc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)c(C(=O)NCc2ccccc2)s1
• InChI: InChI=1S/C35H38N6O5S/c1-21-13-14-24(31(43)39-25-15-16-25)18-27(21)40-33-41-29(30(47-33)32(44)36-19-22-9-6-5-7-10-22)23-11-8-12-26(17-23)38-28(42)20-37-34(45)46-35(2,3)4/h5-14,17-18,25H,15-16,19-20H2,1-4H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,41)
• InChIKey: HZHVLFNJDIQNDM-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 150.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate (CID 11422408) is tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate is Cc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)c(C(=O)NCc2ccccc2)s1.

What is the InChIKey of tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate?

The InChIKey is HZHVLFNJDIQNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O5S/c1-21-13-14-24(31(43)39-25-15-16-25)18-27(21)40-33-41-29(30(47-33)32(44)36-19-22-9-6-5-7-10-22)23-11-8-12-26(17-23)38-28(42)20-37-34(45)46-35(2,3)4/h5-14,17-18,25H,15-16,19-20H2,1-4H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,41).

What are the key properties of tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate has a molecular weight of 654.79 g/mol, XLogP of 6.15, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 11422408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).