tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C27H34ClN3O5S — CID 18056597

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056597) has the molecular formula C27H34ClN3O5S and a molecular weight of 548.11 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18056597
• Molecular Formula: C27H34ClN3O5S
• Molecular Weight: 548.11 g/mol
• Exact Mass: 547.19
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CC2)c1O
• InChI: InChI=1S/C27H34ClN3O5S/c1-15-8-7-11-19(28)21(15)30-24(33)22(18-10-6-9-16(2)23(18)32)31(17-12-13-17)25(34)20(14-37)29-26(35)36-27(3,4)5/h6-11,17,20,22,32,37H,12-14H2,1-5H3,(H,29,35)(H,30,33)
• InChIKey: YCIYOQJRHVRUCE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.11
LogP ≤ 5	5.16
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-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056597) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-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]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CC2)c1O.

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

The InChIKey is YCIYOQJRHVRUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O5S/c1-15-8-7-11-19(28)21(15)30-24(33)22(18-10-6-9-16(2)23(18)32)31(17-12-13-17)25(34)20(14-37)29-26(35)36-27(3,4)5/h6-11,17,20,22,32,37H,12-14H2,1-5H3,(H,29,35)(H,30,33).

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 548.11 g/mol, XLogP of 5.16, 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]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).