tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C28H36ClN3O6 — CID 18034937

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18034937) has the molecular formula C28H36ClN3O6 and a molecular weight of 546.06 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18034937
• Molecular Formula: C28H36ClN3O6
• Molecular Weight: 546.06 g/mol
• Exact Mass: 545.23
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C2CCC2)c1O
• InChI: InChI=1S/C28H36ClN3O6/c1-16-9-7-14-20(29)22(16)31-25(35)23(19-13-6-10-17(2)24(19)34)32(18-11-8-12-18)26(36)21(15-33)30-27(37)38-28(3,4)5/h6-7,9-10,13-14,18,21,23,33-34H,8,11-12,15H2,1-5H3,(H,30,37)(H,31,35)
• InChIKey: IIFLDHWLFLJYBZ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.06
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18034937) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-3-hydroxy-1-oxopropan-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]-cyclobutylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C2CCC2)c1O.

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

The InChIKey is IIFLDHWLFLJYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O6/c1-16-9-7-14-20(29)22(16)31-25(35)23(19-13-6-10-17(2)24(19)34)32(18-11-8-12-18)26(36)21(15-33)30-27(37)38-28(3,4)5/h6-7,9-10,13-14,18,21,23,33-34H,8,11-12,15H2,1-5H3,(H,30,37)(H,31,35).

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 546.06 g/mol, XLogP of 4.61, 8 rotatable bonds, 4 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]-cyclobutylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18034937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).