tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate

C26H32ClN3O5 — CID 18010832

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010832) has the molecular formula C26H32ClN3O5 and a molecular weight of 502.01 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18010832
• Molecular Formula: C26H32ClN3O5
• Molecular Weight: 502.01 g/mol
• Exact Mass: 501.20
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cccc(Cl)c1NC(=O)C(c1ccccc1O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C26H32ClN3O5/c1-15-9-8-11-19(27)21(15)29-23(32)22(18-10-6-7-12-20(18)31)30(17-13-14-17)24(33)16(2)28-25(34)35-26(3,4)5/h6-12,16-17,22,31H,13-14H2,1-5H3,(H,28,34)(H,29,32)
• InChIKey: JPIZOBQQGAUUGU-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.01
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate (CID 18010832) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate is Cc1cccc(Cl)c1NC(=O)C(c1ccccc1O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is JPIZOBQQGAUUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O5/c1-15-9-8-11-19(27)21(15)29-23(32)22(18-10-6-7-12-20(18)31)30(17-13-14-17)24(33)16(2)28-25(34)35-26(3,4)5/h6-12,16-17,22,31H,13-14H2,1-5H3,(H,28,34)(H,29,32).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 502.01 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 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-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).