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

C30H51N3O4S — CID 18060610

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

tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18060610) has the molecular formula C30H51N3O4S and a molecular weight of 549.82 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18060610
• Molecular Formula: C30H51N3O4S
• Molecular Weight: 549.82 g/mol
• Exact Mass: 549.36
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-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)NCCCC)c1cccc(C)c1C
• InChI: InChI=1S/C30H51N3O4S/c1-8-10-12-13-14-15-20-33(28(35)25(21-38)32-29(36)37-30(5,6)7)26(27(34)31-19-11-9-2)24-18-16-17-22(3)23(24)4/h16-18,25-26,38H,8-15,19-21H2,1-7H3,(H,31,34)(H,32,36)
• InChIKey: QYOJINRLXQGUTR-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.82
LogP ≤ 5	6.27
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-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18060610) is tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-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)NCCCC)c1cccc(C)c1C.

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

The InChIKey is QYOJINRLXQGUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O4S/c1-8-10-12-13-14-15-20-33(28(35)25(21-38)32-29(36)37-30(5,6)7)26(27(34)31-19-11-9-2)24-18-16-17-22(3)23(24)4/h16-18,25-26,38H,8-15,19-21H2,1-7H3,(H,31,34)(H,32,36).

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

tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 549.82 g/mol, XLogP of 6.27, 16 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-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18060610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).