tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C27H28ClN3O4S — CID 18055667

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055667) has the molecular formula C27H28ClN3O4S and a molecular weight of 526.06 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18055667
• Molecular Formula: C27H28ClN3O4S
• Molecular Weight: 526.06 g/mol
• Exact Mass: 525.15
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C#C)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C27H28ClN3O4S/c1-7-18-12-14-19(15-13-18)23(24(32)30-22-17(3)10-9-11-20(22)28)31(8-2)25(33)21(16-36)29-26(34)35-27(4,5)6/h1-2,9-15,21,23,36H,16H2,3-6H3,(H,29,34)(H,30,32)
• InChIKey: SQPVFQKKCRWXME-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.06
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'enamine', '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-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055667) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C#C)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is SQPVFQKKCRWXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4S/c1-7-18-12-14-19(15-13-18)23(24(32)30-22-17(3)10-9-11-20(22)28)31(8-2)25(33)21(16-36)29-26(34)35-27(4,5)6/h1-2,9-15,21,23,36H,16H2,3-6H3,(H,29,34)(H,30,32).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 526.06 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).