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

C29H35N3O5S — CID 18057964

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

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18057964) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18057964
• Molecular Formula: C29H35N3O5S
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.23
• IUPAC Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)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)C1CC1C
• InChI: InChI=1S/C29H35N3O5S/c1-7-19-10-8-9-11-22(19)25(26(33)30-20-12-14-21(36-6)15-13-20)32(24-16-18(24)2)27(34)23(17-38)31-28(35)37-29(3,4)5/h1,8-15,18,23-25,38H,16-17H2,2-6H3,(H,30,33)(H,31,35)
• InChIKey: JMNZDGZSZQSDAS-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 96.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	4.42
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]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18057964) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)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]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)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)C1CC1C.

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

The InChIKey is JMNZDGZSZQSDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-7-19-10-8-9-11-22(19)25(26(33)30-20-12-14-21(36-6)15-13-20)32(24-16-18(24)2)27(34)23(17-38)31-28(35)37-29(3,4)5/h1,8-15,18,23-25,38H,16-17H2,2-6H3,(H,30,33)(H,31,35).

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

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 537.68 g/mol, XLogP of 4.42, 9 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]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18057964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).