tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C29H35N3O4S — CID 18055141

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

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055141) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18055141
• Molecular Formula: C29H35N3O4S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.23
• IUPAC Name: tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C29H35N3O4S/c1-6-19-11-13-21(14-12-19)25(26(33)30-23-16-15-20-9-7-8-10-22(20)17-23)32(5)27(34)24(18-37)31-28(35)36-29(2,3)4/h7-17,24-25,37H,6,18H2,1-5H3,(H,30,33)(H,31,35)
• InChIKey: DJSJAYVGFBWAFO-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055141) is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1.

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

The InChIKey is DJSJAYVGFBWAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-6-19-11-13-21(14-12-19)25(26(33)30-23-16-15-20-9-7-8-10-22(20)17-23)32(5)27(34)24(18-37)31-28(35)36-29(2,3)4/h7-17,24-25,37H,6,18H2,1-5H3,(H,30,33)(H,31,35).

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

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 521.68 g/mol, XLogP of 5.36, 8 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-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).