tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C34H45N3O5 — CID 18047671

About tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18047671) has the molecular formula C34H45N3O5 and a molecular weight of 575.75 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18047671
• Molecular Formula: C34H45N3O5
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.34
• IUPAC Name: tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)cc1
• InChI: InChI=1S/C34H45N3O5/c1-7-8-11-20-37(32(40)29(21-23(2)3)36-33(41)42-34(4,5)6)30(25-15-18-28(38)19-16-25)31(39)35-27-17-14-24-12-9-10-13-26(24)22-27/h9-10,12-19,22-23,29-30,38H,7-8,11,20-21H2,1-6H3,(H,35,39)(H,36,41)
• InChIKey: HLISZDPSXYCTFR-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	7.18
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-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18047671) is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)cc1.

What is the InChIKey of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is HLISZDPSXYCTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O5/c1-7-8-11-20-37(32(40)29(21-23(2)3)36-33(41)42-34(4,5)6)30(25-15-18-28(38)19-16-25)31(39)35-27-17-14-24-12-9-10-13-26(24)22-27/h9-10,12-19,22-23,29-30,38H,7-8,11,20-21H2,1-6H3,(H,35,39)(H,36,41).

What are the key properties of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 575.75 g/mol, XLogP of 7.18, 12 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-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18047671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).