tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C27H45N3O4S — CID 18059140

About tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18059140) has the molecular formula C27H45N3O4S and a molecular weight of 507.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18059140
• Molecular Formula: C27H45N3O4S
• Molecular Weight: 507.74 g/mol
• Exact Mass: 507.31
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1cc(C)cc(C)c1
• InChI: InChI=1S/C27H45N3O4S/c1-8-10-12-14-30(25(32)22(18-35)29-26(33)34-27(5,6)7)23(24(31)28-13-11-9-2)21-16-19(3)15-20(4)17-21/h15-17,22-23,35H,8-14,18H2,1-7H3,(H,28,31)(H,29,33)
• InChIKey: LYCLSBHQJMZFDY-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.74
LogP ≤ 5	5.10
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-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18059140) is tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is LYCLSBHQJMZFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O4S/c1-8-10-12-14-30(25(32)22(18-35)29-26(33)34-27(5,6)7)23(24(31)28-13-11-9-2)21-16-19(3)15-20(4)17-21/h15-17,22-23,35H,8-14,18H2,1-7H3,(H,28,31)(H,29,33).

What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 507.74 g/mol, XLogP of 5.10, 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-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18059140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).