tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate

C35H41N5O4S2 — CID 166686892

About tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate

tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate (PubChem CID 166686892) has the molecular formula C35H41N5O4S2 and a molecular weight of 659.88 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate
• PubChem CID: 166686892
• Molecular Formula: C35H41N5O4S2
• Molecular Weight: 659.88 g/mol
• Exact Mass: 659.26
• IUPAC Name: tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate
• SMILES: CSCCC(NC(=O)c1cccc(C(C)(C)CNC(=O)OC(C)(C)C)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
• InChI: InChI=1S/C35H41N5O4S2/c1-34(2,3)44-33(43)37-22-35(4,5)27-12-8-11-26(20-27)30(41)38-28(15-18-45-6)31(42)40-32-39-29(21-46-32)25-10-7-9-24(19-25)23-13-16-36-17-14-23/h7-14,16-17,19-21,28H,15,18,22H2,1-6H3,(H,37,43)(H,38,41)(H,39,40,42)
• InChIKey: HMJWVGXYLBCRGO-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.88
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate?

The IUPAC name of tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate (CID 166686892) is tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate is CSCCC(NC(=O)c1cccc(C(C)(C)CNC(=O)OC(C)(C)C)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1.

What is the InChIKey of tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate?

The InChIKey is HMJWVGXYLBCRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4S2/c1-34(2,3)44-33(43)37-22-35(4,5)27-12-8-11-26(20-27)30(41)38-28(15-18-45-6)31(42)40-32-39-29(21-46-32)25-10-7-9-24(19-25)23-13-16-36-17-14-23/h7-14,16-17,19-21,28H,15,18,22H2,1-6H3,(H,37,43)(H,38,41)(H,39,40,42).

What are the key properties of tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate?

tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate has a molecular weight of 659.88 g/mol, XLogP of 7.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-2-[3-[[4-methylsulfanyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]carbamoyl]phenyl]propyl]carbamate is sourced from PubChem (CID 166686892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).