tert-butyl N-[1-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C32H36N4O5 — CID 18067290

About tert-butyl N-[1-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18067290) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18067290
• Molecular Formula: C32H36N4O5
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.27
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2ccccc2C)N(CC#N)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C32H36N4O5/c1-21-9-8-11-24(19-21)28(29(38)34-26-12-7-6-10-22(26)2)36(18-17-33)30(39)27(35-31(40)41-32(3,4)5)20-23-13-15-25(37)16-14-23/h6-16,19,27-28,37H,18,20H2,1-5H3,(H,34,38)(H,35,40)
• InChIKey: BIDAJCQGEROHBO-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 131.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	5.18
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-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18067290) is tert-butyl N-[1-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2ccccc2C)N(CC#N)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is BIDAJCQGEROHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-21-9-8-11-24(19-21)28(29(38)34-26-12-7-6-10-22(26)2)36(18-17-33)30(39)27(35-31(40)41-32(3,4)5)20-23-13-15-25(37)16-14-23/h6-16,19,27-28,37H,18,20H2,1-5H3,(H,34,38)(H,35,40).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 556.66 g/mol, XLogP of 5.18, 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-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18067290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).