tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C32H55N3O4 — CID 18026154

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18026154) has the molecular formula C32H55N3O4 and a molecular weight of 545.81 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18026154
• Molecular Formula: C32H55N3O4
• Molecular Weight: 545.81 g/mol
• Exact Mass: 545.42
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(C)(C)C)c1c(C)cccc1C
• InChI: InChI=1S/C32H55N3O4/c1-12-14-15-16-17-21-35(29(37)26(22(3)13-2)33-30(38)39-32(9,10)11)27(28(36)34-31(6,7)8)25-23(4)19-18-20-24(25)5/h18-20,22,26-27H,12-17,21H2,1-11H3,(H,33,38)(H,34,36)
• InChIKey: FCGPLLWBNQPSPY-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.81
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18026154) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(C)(C)C)c1c(C)cccc1C.

What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is FCGPLLWBNQPSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N3O4/c1-12-14-15-16-17-21-35(29(37)26(22(3)13-2)33-30(38)39-32(9,10)11)27(28(36)34-31(6,7)8)25-23(4)19-18-20-24(25)5/h18-20,22,26-27H,12-17,21H2,1-11H3,(H,33,38)(H,34,36).

What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 545.81 g/mol, XLogP of 7.00, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18026154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).