tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C30H43N3O6S — CID 18060199

About tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18060199) has the molecular formula C30H43N3O6S and a molecular weight of 573.76 g/mol. Its IUPAC name is tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18060199
• Molecular Formula: C30H43N3O6S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.29
• IUPAC Name: tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-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)Nc1ccc(OC)cc1)c1cccc(O)c1
• InChI: InChI=1S/C30H43N3O6S/c1-6-7-8-9-10-18-33(28(36)25(20-40)32-29(37)39-30(2,3)4)26(21-12-11-13-23(34)19-21)27(35)31-22-14-16-24(38-5)17-15-22/h11-17,19,25-26,34,40H,6-10,18,20H2,1-5H3,(H,31,35)(H,32,37)
• InChIKey: QZQLKXPYVDKAHA-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 117.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18060199) is tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-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)Nc1ccc(OC)cc1)c1cccc(O)c1.

What is the InChIKey of tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is QZQLKXPYVDKAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O6S/c1-6-7-8-9-10-18-33(28(36)25(20-40)32-29(37)39-30(2,3)4)26(21-12-11-13-23(34)19-21)27(35)31-22-14-16-24(38-5)17-15-22/h11-17,19,25-26,34,40H,6-10,18,20H2,1-5H3,(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 573.76 g/mol, XLogP of 5.70, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18060199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).