tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C33H43N3O4S — CID 18059206

About tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18059206) has the molecular formula C33H43N3O4S and a molecular weight of 577.79 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18059206
• Molecular Formula: C33H43N3O4S
• Molecular Weight: 577.79 g/mol
• Exact Mass: 577.30
• IUPAC Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-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)Nc1ccc2ccccc2c1)c1ccc(C)c(C)c1
• InChI: InChI=1S/C33H43N3O4S/c1-7-8-11-18-36(31(38)28(21-41)35-32(39)40-33(4,5)6)29(26-15-14-22(2)23(3)19-26)30(37)34-27-17-16-24-12-9-10-13-25(24)20-27/h9-10,12-17,19-20,28-29,41H,7-8,11,18,21H2,1-6H3,(H,34,37)(H,35,39)
• InChIKey: VZMISVSXNOEHRF-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.79
LogP ≤ 5	6.98
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-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18059206) is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-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)Nc1ccc2ccccc2c1)c1ccc(C)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is VZMISVSXNOEHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4S/c1-7-8-11-18-36(31(38)28(21-41)35-32(39)40-33(4,5)6)29(26-15-14-22(2)23(3)19-26)30(37)34-27-17-16-24-12-9-10-13-25(24)20-27/h9-10,12-17,19-20,28-29,41H,7-8,11,18,21H2,1-6H3,(H,34,37)(H,35,39).

What are the key properties of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 577.79 g/mol, XLogP of 6.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18059206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).