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

C25H30N4O6 — CID 18033120

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

tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18033120) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18033120
• Molecular Formula: C25H30N4O6
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.22
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: Cc1ccccc1NC(=O)C(c1cccc(O)c1)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H30N4O6/c1-16-8-5-6-11-19(16)27-22(32)21(17-9-7-10-18(31)14-17)29(13-12-26)23(33)20(15-30)28-24(34)35-25(2,3)4/h5-11,14,20-21,30-31H,13,15H2,1-4H3,(H,27,32)(H,28,34)
• InChIKey: MOTSNEAMVYYVPP-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 151.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18033120) is tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1cccc(O)c1)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C.

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

The InChIKey is MOTSNEAMVYYVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-16-8-5-6-11-19(16)27-22(32)21(17-9-7-10-18(31)14-17)29(13-12-26)23(33)20(15-30)28-24(34)35-25(2,3)4/h5-11,14,20-21,30-31H,13,15H2,1-4H3,(H,27,32)(H,28,34).

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

tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 482.54 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18033120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).