tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate

C29H37N5O5 — CID 18061784

About tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061784) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18061784
• Molecular Formula: C29H37N5O5
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.28
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cccc(C)c1C(C(=O)NCc1ccccc1)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H37N5O5/c1-19-10-9-11-20(2)24(19)25(26(36)32-18-21-12-7-6-8-13-21)34(17-16-30)27(37)22(14-15-23(31)35)33-28(38)39-29(3,4)5/h6-13,22,25H,14-15,17-18H2,1-5H3,(H2,31,35)(H,32,36)(H,33,38)
• InChIKey: CFLVPNXVRZEXHG-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 154.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.17
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-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18061784) is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate is Cc1cccc(C)c1C(C(=O)NCc1ccccc1)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is CFLVPNXVRZEXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-19-10-9-11-20(2)24(19)25(26(36)32-18-21-12-7-6-8-13-21)34(17-16-30)27(37)22(14-15-23(31)35)33-28(38)39-29(3,4)5/h6-13,22,25H,14-15,17-18H2,1-5H3,(H2,31,35)(H,32,36)(H,33,38).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 535.65 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).