tert-butyl N-[5-amino-1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C35H46N4O6 — CID 18065431

About tert-butyl N-[5-amino-1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065431) has the molecular formula C35H46N4O6 and a molecular weight of 618.78 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065431
• Molecular Formula: C35H46N4O6
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.34
• IUPAC Name: tert-butyl N-[5-amino-1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1O
• InChI: InChI=1S/C35H46N4O6/c1-6-7-8-11-21-39(33(43)28(19-20-29(36)40)38-34(44)45-35(3,4)5)30(27-16-12-13-23(2)31(27)41)32(42)37-26-18-17-24-14-9-10-15-25(24)22-26/h9-10,12-18,22,28,30,41H,6-8,11,19-21H2,1-5H3,(H2,36,40)(H,37,42)(H,38,44)
• InChIKey: OSXXFCUNXQHOPG-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18065431) is tert-butyl N-[5-amino-1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[5-amino-1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is OSXXFCUNXQHOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O6/c1-6-7-8-11-21-39(33(43)28(19-20-29(36)40)38-34(44)45-35(3,4)5)30(27-16-12-13-23(2)31(27)41)32(42)37-26-18-17-24-14-9-10-15-25(24)22-26/h9-10,12-18,22,28,30,41H,6-8,11,19-21H2,1-5H3,(H2,36,40)(H,37,42)(H,38,44).

What are the key properties of tert-butyl N-[5-amino-1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 618.78 g/mol, XLogP of 6.10, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).