tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C34H45N3O4S — CID 18031051

About tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18031051) has the molecular formula C34H45N3O4S and a molecular weight of 591.82 g/mol. Its IUPAC name is tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18031051
• Molecular Formula: C34H45N3O4S
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.31
• IUPAC Name: tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1
• InChI: InChI=1S/C34H45N3O4S/c1-6-7-8-14-22-37(32(39)29(21-23-42-5)36-33(40)41-34(2,3)4)30(26-16-10-9-11-17-26)31(38)35-28-20-19-25-15-12-13-18-27(25)24-28/h9-13,15-20,24,29-30H,6-8,14,21-23H2,1-5H3,(H,35,38)(H,36,40)
• InChIKey: ZLFLIEJMWVEXKE-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	7.57
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-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18031051) is tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZLFLIEJMWVEXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O4S/c1-6-7-8-14-22-37(32(39)29(21-23-42-5)36-33(40)41-34(2,3)4)30(26-16-10-9-11-17-26)31(38)35-28-20-19-25-15-12-13-18-27(25)24-28/h9-13,15-20,24,29-30H,6-8,14,21-23H2,1-5H3,(H,35,38)(H,36,40).

What are the key properties of tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 591.82 g/mol, XLogP of 7.57, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[hexyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18031051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).