tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate

C29H36ClN5O5 — CID 18061757

About tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061757) has the molecular formula C29H36ClN5O5 and a molecular weight of 570.09 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18061757
• Molecular Formula: C29H36ClN5O5
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.24
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1C
• InChI: InChI=1S/C29H36ClN5O5/c1-17-9-7-11-20(19(17)3)25(26(37)34-24-18(2)10-8-12-21(24)30)35(16-15-31)27(38)22(13-14-23(32)36)33-28(39)40-29(4,5)6/h7-12,22,25H,13-14,16H2,1-6H3,(H2,32,36)(H,33,39)(H,34,37)
• InChIKey: RYJHEKCKQMFXIR-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 154.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	4.46
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-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18061757) is tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1C.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is RYJHEKCKQMFXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O5/c1-17-9-7-11-20(19(17)3)25(26(37)34-24-18(2)10-8-12-21(24)30)35(16-15-31)27(38)22(13-14-23(32)36)33-28(39)40-29(4,5)6/h7-12,22,25H,13-14,16H2,1-6H3,(H2,32,36)(H,33,39)(H,34,37).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 570.09 g/mol, XLogP of 4.46, 10 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-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).