tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C24H35N5O5 — CID 18050393

About tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050393) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050393
• Molecular Formula: C24H35N5O5
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.26
• IUPAC Name: tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1ccc(C)c(C(C(=O)NC(C)C)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C24H35N5O5/c1-14(2)27-21(31)20(17-12-15(3)8-9-16(17)4)29(11-10-25)22(32)18(13-19(26)30)28-23(33)34-24(5,6)7/h8-9,12,14,18,20H,11,13H2,1-7H3,(H2,26,30)(H,27,31)(H,28,33)
• InChIKey: AXDKWGNPTQMJKU-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 154.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18050393) is tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is Cc1ccc(C)c(C(C(=O)NC(C)C)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is AXDKWGNPTQMJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-14(2)27-21(31)20(17-12-15(3)8-9-16(17)4)29(11-10-25)22(32)18(13-19(26)30)28-23(33)34-24(5,6)7/h8-9,12,14,18,20H,11,13H2,1-7H3,(H2,26,30)(H,27,31)(H,28,33).

What are the key properties of tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 473.57 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).