tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C29H49N3O4S — CID 18060429

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18060429) has the molecular formula C29H49N3O4S and a molecular weight of 535.80 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18060429
• Molecular Formula: C29H49N3O4S
• Molecular Weight: 535.80 g/mol
• Exact Mass: 535.34
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1C
• InChI: InChI=1S/C29H49N3O4S/c1-9-10-11-12-13-16-19-32(26(34)23(20-37)30-27(35)36-29(6,7)8)24(25(33)31-28(3,4)5)22-18-15-14-17-21(22)2/h14-15,17-18,23-24,37H,9-13,16,19-20H2,1-8H3,(H,30,35)(H,31,33)
• InChIKey: IFWFVFBFZYEIIO-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.80
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18060429) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1C.

What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is IFWFVFBFZYEIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O4S/c1-9-10-11-12-13-16-19-32(26(34)23(20-37)30-27(35)36-29(6,7)8)24(25(33)31-28(3,4)5)22-18-15-14-17-21(22)2/h14-15,17-18,23-24,37H,9-13,16,19-20H2,1-8H3,(H,30,35)(H,31,33).

What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 535.80 g/mol, XLogP of 5.96, 13 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-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18060429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).