tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H41N3O5 — CID 18215512

About tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18215512) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18215512
• Molecular Formula: C34H41N3O5
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.30
• IUPAC Name: tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1ccccc1NC(=O)C(c1cccc(C)c1O)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1C
• InChI: InChI=1S/C34H41N3O5/c1-21-13-10-11-18-26(21)35-31(39)29(25-17-12-14-22(2)30(25)38)37(28-19-23(28)3)32(40)27(20-24-15-8-7-9-16-24)36-33(41)42-34(4,5)6/h7-18,23,27-29,38H,19-20H2,1-6H3,(H,35,39)(H,36,41)
• InChIKey: CTVSQLASDDITCN-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	6.06
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-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18215512) is tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1cccc(C)c1O)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1C.

What is the InChIKey of tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is CTVSQLASDDITCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-21-13-10-11-18-26(21)35-31(39)29(25-17-12-14-22(2)30(25)38)37(28-19-23(28)3)32(40)27(20-24-15-8-7-9-16-24)36-33(41)42-34(4,5)6/h7-18,23,27-29,38H,19-20H2,1-6H3,(H,35,39)(H,36,41).

What are the key properties of tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 571.72 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18215512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).