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

C32H35ClN4O5 — CID 18213519

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18213519) has the molecular formula C32H35ClN4O5 and a molecular weight of 591.11 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18213519
• Molecular Formula: C32H35ClN4O5
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.23
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(CC#N)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)c1O
• InChI: InChI=1S/C32H35ClN4O5/c1-20-11-10-16-24(33)26(20)36-29(39)27(23-15-9-12-21(2)28(23)38)37(18-17-34)30(40)25(19-22-13-7-6-8-14-22)35-31(41)42-32(3,4)5/h6-16,25,27,38H,18-19H2,1-5H3,(H,35,41)(H,36,39)
• InChIKey: BAXKQHNEBNNTQN-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 131.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18213519) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(CC#N)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)c1O.

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

The InChIKey is BAXKQHNEBNNTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O5/c1-20-11-10-16-24(33)26(20)36-29(39)27(23-15-9-12-21(2)28(23)38)37(18-17-34)30(40)25(19-22-13-7-6-8-14-22)35-31(41)42-32(3,4)5/h6-16,25,27,38H,18-19H2,1-5H3,(H,35,41)(H,36,39).

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 591.11 g/mol, XLogP of 5.83, 9 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)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18213519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).