tert-butyl N-[1-[hexyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C36H49N3O5 — CID 18025621

About tert-butyl N-[1-[hexyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[hexyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18025621) has the molecular formula C36H49N3O5 and a molecular weight of 603.80 g/mol. Its IUPAC name is tert-butyl N-[1-[hexyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[hexyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18025621
• Molecular Formula: C36H49N3O5
• Molecular Weight: 603.80 g/mol
• Exact Mass: 603.37
• IUPAC Name: tert-butyl N-[1-[hexyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)c(C)c1
• InChI: InChI=1S/C36H49N3O5/c1-8-10-11-14-21-39(34(42)31(24(3)9-2)38-35(43)44-36(5,6)7)32(28-18-20-30(40)25(4)22-28)33(41)37-29-19-17-26-15-12-13-16-27(26)23-29/h12-13,15-20,22-24,31-32,40H,8-11,14,21H2,1-7H3,(H,37,41)(H,38,43)
• InChIKey: IFARBDBCHVFPOP-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.80
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
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-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[hexyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18025621) is tert-butyl N-[1-[hexyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[hexyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[hexyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[hexyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is IFARBDBCHVFPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O5/c1-8-10-11-14-21-39(34(42)31(24(3)9-2)38-35(43)44-36(5,6)7)32(28-18-20-30(40)25(4)22-28)33(41)37-29-19-17-26-15-12-13-16-27(26)23-29/h12-13,15-20,22-24,31-32,40H,8-11,14,21H2,1-7H3,(H,37,41)(H,38,43).

What are the key properties of tert-butyl N-[1-[hexyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[hexyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 603.80 g/mol, XLogP of 7.88, 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-[hexyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18025621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).