tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C32H43N3O5S — CID 18059959

About tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18059959) has the molecular formula C32H43N3O5S and a molecular weight of 581.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18059959
• Molecular Formula: C32H43N3O5S
• Molecular Weight: 581.78 g/mol
• Exact Mass: 581.29
• IUPAC Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1ccc(OC)cc1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C32H43N3O5S/c1-9-23-12-10-11-13-26(23)28(29(36)33-24-16-18-25(39-8)19-17-24)35(22(4)15-14-21(2)3)30(37)27(20-41)34-31(38)40-32(5,6)7/h1,10-13,16-19,21-22,27-28,41H,14-15,20H2,2-8H3,(H,33,36)(H,34,38)
• InChIKey: LUKYEWNFTWTBBG-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 96.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18059959) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1ccc(OC)cc1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is LUKYEWNFTWTBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O5S/c1-9-23-12-10-11-13-26(23)28(29(36)33-24-16-18-25(39-8)19-17-24)35(22(4)15-14-21(2)3)30(37)27(20-41)34-31(38)40-32(5,6)7/h1,10-13,16-19,21-22,27-28,41H,14-15,20H2,2-8H3,(H,33,36)(H,34,38).

What are the key properties of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 581.78 g/mol, XLogP of 5.83, 12 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-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18059959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).