tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C30H43N3O5S — CID 18060135

About tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18060135) has the molecular formula C30H43N3O5S and a molecular weight of 557.76 g/mol. Its IUPAC name is tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18060135
• Molecular Formula: C30H43N3O5S
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.29
• IUPAC Name: tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1O
• InChI: InChI=1S/C30H43N3O5S/c1-6-7-8-9-14-19-33(28(36)24(20-39)32-29(37)38-30(3,4)5)26(22-16-11-13-18-25(22)34)27(35)31-23-17-12-10-15-21(23)2/h10-13,15-18,24,26,34,39H,6-9,14,19-20H2,1-5H3,(H,31,35)(H,32,37)
• InChIKey: YPGJLYKAZPQFMS-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	6.00
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18060135) is tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1O.

What is the InChIKey of tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is YPGJLYKAZPQFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5S/c1-6-7-8-9-14-19-33(28(36)24(20-39)32-29(37)38-30(3,4)5)26(22-16-11-13-18-25(22)34)27(35)31-23-17-12-10-15-21(23)2/h10-13,15-18,24,26,34,39H,6-9,14,19-20H2,1-5H3,(H,31,35)(H,32,37).

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

tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 557.76 g/mol, XLogP of 6.00, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18060135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).