tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C28H33N3O5S — CID 18056239

About tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056239) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18056239
• Molecular Formula: C28H33N3O5S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.21
• IUPAC Name: tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(CC=C)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H33N3O5S/c1-7-17-31(26(33)23(18-37)30-27(34)36-28(3,4)5)24(20-11-9-19(8-2)10-12-20)25(32)29-21-13-15-22(35-6)16-14-21/h2,7,9-16,23-24,37H,1,17-18H2,3-6H3,(H,29,32)(H,30,34)
• InChIKey: POJISEXSVMYBEF-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 96.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056239) is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(CC=C)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1.

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

The InChIKey is POJISEXSVMYBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-7-17-31(26(33)23(18-37)30-27(34)36-28(3,4)5)24(20-11-9-19(8-2)10-12-20)25(32)29-21-13-15-22(35-6)16-14-21/h2,7,9-16,23-24,37H,1,17-18H2,3-6H3,(H,29,32)(H,30,34).

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

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 523.66 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).