tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C25H29ClN4O5 — CID 18033047

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18033047) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18033047
• Molecular Formula: C25H29ClN4O5
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.18
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cccc(Cl)c1NC(=O)C(c1ccccc1)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H29ClN4O5/c1-16-9-8-12-18(26)20(16)29-22(32)21(17-10-6-5-7-11-17)30(14-13-27)23(33)19(15-31)28-24(34)35-25(2,3)4/h5-12,19,21,31H,14-15H2,1-4H3,(H,28,34)(H,29,32)
• InChIKey: GLACDJWMMTVZOW-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 131.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	3.57
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-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18033047) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is Cc1cccc(Cl)c1NC(=O)C(c1ccccc1)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is GLACDJWMMTVZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O5/c1-16-9-8-12-18(26)20(16)29-22(32)21(17-10-6-5-7-11-17)30(14-13-27)23(33)19(15-31)28-24(34)35-25(2,3)4/h5-12,19,21,31H,14-15H2,1-4H3,(H,28,34)(H,29,32).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 500.98 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18033047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).