tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C25H38N4O5S — CID 18027431

About tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027431) has the molecular formula C25H38N4O5S and a molecular weight of 506.67 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18027431
• Molecular Formula: C25H38N4O5S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.26
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1ccc(O)cc1)N(CC#N)C(=O)C(CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H38N4O5S/c1-7-8-17(2)27-22(31)21(18-9-11-19(30)12-10-18)29(15-14-26)23(32)20(13-16-35-6)28-24(33)34-25(3,4)5/h9-12,17,20-21,30H,7-8,13,15-16H2,1-6H3,(H,27,31)(H,28,33)
• InChIKey: WLFFFWAPCNQVNU-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 131.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027431) is tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(O)cc1)N(CC#N)C(=O)C(CCSC)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WLFFFWAPCNQVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5S/c1-7-8-17(2)27-22(31)21(18-9-11-19(30)12-10-18)29(15-14-26)23(32)20(13-16-35-6)28-24(33)34-25(3,4)5/h9-12,17,20-21,30H,7-8,13,15-16H2,1-6H3,(H,27,31)(H,28,33).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 506.67 g/mol, XLogP of 3.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).