tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C28H46N4O6 — CID 18065903

About tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065903) has the molecular formula C28H46N4O6 and a molecular weight of 534.70 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065903
• Molecular Formula: C28H46N4O6
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.34
• IUPAC Name: tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(O)cc1
• InChI: InChI=1S/C28H46N4O6/c1-7-8-9-10-11-18-32(24(25(35)30-19(2)3)20-12-14-21(33)15-13-20)26(36)22(16-17-23(29)34)31-27(37)38-28(4,5)6/h12-15,19,22,24,33H,7-11,16-18H2,1-6H3,(H2,29,34)(H,30,35)(H,31,37)
• InChIKey: SOPFMWAZBLDOIB-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18065903) is tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(O)cc1.

What is the InChIKey of tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is SOPFMWAZBLDOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O6/c1-7-8-9-10-11-18-32(24(25(35)30-19(2)3)20-12-14-21(33)15-13-20)26(36)22(16-17-23(29)34)31-27(37)38-28(4,5)6/h12-15,19,22,24,33H,7-11,16-18H2,1-6H3,(H2,29,34)(H,30,35)(H,31,37).

What are the key properties of tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 534.70 g/mol, XLogP of 3.92, 15 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-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).