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

C27H43N3O5S — CID 18058588

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

tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058588) has the molecular formula C27H43N3O5S and a molecular weight of 521.72 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058588
• Molecular Formula: C27H43N3O5S
• Molecular Weight: 521.72 g/mol
• Exact Mass: 521.29
• IUPAC Name: tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1O
• InChI: InChI=1S/C27H43N3O5S/c1-6-7-16-30(25(33)21(17-36)29-26(34)35-27(3,4)5)22(20-15-11-12-18(2)23(20)31)24(32)28-19-13-9-8-10-14-19/h11-12,15,19,21-22,31,36H,6-10,13-14,16-17H2,1-5H3,(H,28,32)(H,29,34)
• InChIKey: CRZOFXIJUWVTHV-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.72
LogP ≤ 5	4.64
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-[butyl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058588) is tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1O.

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

The InChIKey is CRZOFXIJUWVTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O5S/c1-6-7-16-30(25(33)21(17-36)29-26(34)35-27(3,4)5)22(20-15-11-12-18(2)23(20)31)24(32)28-19-13-9-8-10-14-19/h11-12,15,19,21-22,31,36H,6-10,13-14,16-17H2,1-5H3,(H,28,32)(H,29,34).

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

tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 521.72 g/mol, XLogP of 4.64, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).