tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C30H39N3O5S — CID 18028594

About tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028594) has the molecular formula C30H39N3O5S and a molecular weight of 553.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18028594
• Molecular Formula: C30H39N3O5S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.26
• IUPAC Name: tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(CCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C30H39N3O5S/c1-8-19-33(28(35)25(18-20-39-7)32-29(36)38-30(3,4)5)26(22-12-10-21(9-2)11-13-22)27(34)31-23-14-16-24(37-6)17-15-23/h2,10-17,25-26H,8,18-20H2,1,3-7H3,(H,31,34)(H,32,36)
• InChIKey: KDZIADOENZVFPM-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028594) is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(CCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KDZIADOENZVFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-8-19-33(28(35)25(18-20-39-7)32-29(36)38-30(3,4)5)26(22-12-10-21(9-2)11-13-22)27(34)31-23-14-16-24(37-6)17-15-23/h2,10-17,25-26H,8,18-20H2,1,3-7H3,(H,31,34)(H,32,36).

What are the key properties of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 553.73 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 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]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).