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

C33H33ClN4O4 — CID 18213459

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18213459) has the molecular formula C33H33ClN4O4 and a molecular weight of 585.10 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-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-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18213459
• Molecular Formula: C33H33ClN4O4
• Molecular Weight: 585.10 g/mol
• Exact Mass: 584.22
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1Cl)N(CC#N)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H33ClN4O4/c1-6-24-16-10-11-17-25(24)29(30(39)37-28-22(2)13-12-18-26(28)34)38(20-19-35)31(40)27(21-23-14-8-7-9-15-23)36-32(41)42-33(3,4)5/h1,7-18,27,29H,20-21H2,2-5H3,(H,36,41)(H,37,39)
• InChIKey: AQHSPVAICDJEKW-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.10
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-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-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18213459) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-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-ethynylphenyl)-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-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1Cl)N(CC#N)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.

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

The InChIKey is AQHSPVAICDJEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O4/c1-6-24-16-10-11-17-25(24)29(30(39)37-28-22(2)13-12-18-26(28)34)38(20-19-35)31(40)27(21-23-14-8-7-9-15-23)36-32(41)42-33(3,4)5/h1,7-18,27,29H,20-21H2,2-5H3,(H,36,41)(H,37,39).

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 585.10 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18213459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).