tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C31H49N3O4S — CID 18031166

About tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18031166) has the molecular formula C31H49N3O4S and a molecular weight of 559.82 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18031166
• Molecular Formula: C31H49N3O4S
• Molecular Weight: 559.82 g/mol
• Exact Mass: 559.34
• IUPAC Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC(C)CCC)N(CCCCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H49N3O4S/c1-9-12-13-16-21-34(29(36)26(20-22-39-8)33-30(37)38-31(5,6)7)27(28(35)32-23(4)17-10-2)25-19-15-14-18-24(25)11-3/h3,14-15,18-19,23,26-27H,9-10,12-13,16-17,20-22H2,1-2,4-8H3,(H,32,35)(H,33,37)
• InChIKey: BULOCHHLGPFSFR-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.82
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18031166) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)CCC)N(CCCCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BULOCHHLGPFSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O4S/c1-9-12-13-16-21-34(29(36)26(20-22-39-8)33-30(37)38-31(5,6)7)27(28(35)32-23(4)17-10-2)25-19-15-14-18-24(25)11-3/h3,14-15,18-19,23,26-27H,9-10,12-13,16-17,20-22H2,1-2,4-8H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 559.82 g/mol, XLogP of 6.07, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18031166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).