tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C24H35N5O6 — CID 18061718

About tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061718) has the molecular formula C24H35N5O6 and a molecular weight of 489.57 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18061718
• Molecular Formula: C24H35N5O6
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.26
• IUPAC Name: tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)NC(C)C)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1O
• InChI: InChI=1S/C24H35N5O6/c1-14(2)27-21(32)19(16-9-7-8-15(3)20(16)31)29(13-12-25)22(33)17(10-11-18(26)30)28-23(34)35-24(4,5)6/h7-9,14,17,19,31H,10-11,13H2,1-6H3,(H2,26,30)(H,27,32)(H,28,34)
• InChIKey: OJSHSQLLZAPKIT-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 174.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18061718) is tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is Cc1cccc(C(C(=O)NC(C)C)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1O.

What is the InChIKey of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is OJSHSQLLZAPKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O6/c1-14(2)27-21(32)19(16-9-7-8-15(3)20(16)31)29(13-12-25)22(33)17(10-11-18(26)30)28-23(34)35-24(4,5)6/h7-9,14,17,19,31H,10-11,13H2,1-6H3,(H2,26,30)(H,27,32)(H,28,34).

What are the key properties of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 489.57 g/mol, XLogP of 1.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).