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

C28H37N3O5S — CID 18058019

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

tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058019) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058019
• Molecular Formula: C28H37N3O5S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.25
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CC2C)c1O
• InChI: InChI=1S/C28H37N3O5S/c1-17-10-9-13-20(24(17)32)23(25(33)29-15-19-11-7-6-8-12-19)31(22-14-18(22)2)26(34)21(16-37)30-27(35)36-28(3,4)5/h6-13,18,21-23,32,37H,14-16H2,1-5H3,(H,29,33)(H,30,35)
• InChIKey: OMRBEZKVOWNOTH-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058019) is tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is Cc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CC2C)c1O.

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

The InChIKey is OMRBEZKVOWNOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-17-10-9-13-20(24(17)32)23(25(33)29-15-19-11-7-6-8-12-19)31(22-14-18(22)2)26(34)21(16-37)30-27(35)36-28(3,4)5/h6-13,18,21-23,32,37H,14-16H2,1-5H3,(H,29,33)(H,30,35).

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

tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 527.69 g/mol, XLogP of 4.12, 9 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-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).