tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C30H51N3O4S — CID 18030642

About tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18030642) has the molecular formula C30H51N3O4S and a molecular weight of 549.82 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18030642
• Molecular Formula: C30H51N3O4S
• Molecular Weight: 549.82 g/mol
• Exact Mass: 549.36
• IUPAC Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1cc(C)cc(C)c1)N(CCCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H51N3O4S/c1-9-11-13-16-31-27(34)26(24-20-22(3)19-23(4)21-24)33(17-14-12-10-2)28(35)25(15-18-38-8)32-29(36)37-30(5,6)7/h19-21,25-26H,9-18H2,1-8H3,(H,31,34)(H,32,36)
• InChIKey: FMKZGASFKORVNH-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• 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	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18030642) is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCCNC(=O)C(c1cc(C)cc(C)c1)N(CCCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FMKZGASFKORVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O4S/c1-9-11-13-16-31-27(34)26(24-20-22(3)19-23(4)21-24)33(17-14-12-10-2)28(35)25(15-18-38-8)32-29(36)37-30(5,6)7/h19-21,25-26H,9-18H2,1-8H3,(H,31,34)(H,32,36).

What are the key properties of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 549.82 g/mol, XLogP of 6.32, 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-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18030642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).