tert-butyl N-[5-amino-1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C33H48N4O7 — CID 18066004

About tert-butyl N-[5-amino-1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18066004) has the molecular formula C33H48N4O7 and a molecular weight of 612.77 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18066004
• Molecular Formula: C33H48N4O7
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.35
• IUPAC Name: tert-butyl N-[5-amino-1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(C)c1O
• InChI: InChI=1S/C33H48N4O7/c1-7-8-9-10-11-21-37(31(41)26(19-20-27(34)38)36-32(42)44-33(3,4)5)28(25-14-12-13-22(2)29(25)39)30(40)35-23-15-17-24(43-6)18-16-23/h12-18,26,28,39H,7-11,19-21H2,1-6H3,(H2,34,38)(H,35,40)(H,36,42)
• InChIKey: HNHXPQZBYWXXII-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 160.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18066004) is tert-butyl N-[5-amino-1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[5-amino-1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is HNHXPQZBYWXXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O7/c1-7-8-9-10-11-21-37(31(41)26(19-20-27(34)38)36-32(42)44-33(3,4)5)28(25-14-12-13-22(2)29(25)39)30(40)35-23-15-17-24(43-6)18-16-23/h12-18,26,28,39H,7-11,19-21H2,1-6H3,(H2,34,38)(H,35,40)(H,36,42).

What are the key properties of tert-butyl N-[5-amino-1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 612.77 g/mol, XLogP of 5.35, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18066004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).