tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C30H51N3O4 — CID 18046932

About tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046932) has the molecular formula C30H51N3O4 and a molecular weight of 517.76 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18046932
• Molecular Formula: C30H51N3O4
• Molecular Weight: 517.76 g/mol
• Exact Mass: 517.39
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1cccc(C)c1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C30H51N3O4/c1-12-13-14-18-31-26(34)25(23-17-15-16-21(4)22(23)5)33(29(6,7)8)27(35)24(19-20(2)3)32-28(36)37-30(9,10)11/h15-17,20,24-25H,12-14,18-19H2,1-11H3,(H,31,34)(H,32,36)
• InChIKey: QSMZMIORAZYDCI-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.76
LogP ≤ 5	6.22
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-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046932) is tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1cccc(C)c1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is QSMZMIORAZYDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O4/c1-12-13-14-18-31-26(34)25(23-17-15-16-21(4)22(23)5)33(29(6,7)8)27(35)24(19-20(2)3)32-28(36)37-30(9,10)11/h15-17,20,24-25H,12-14,18-19H2,1-11H3,(H,31,34)(H,32,36).

What are the key properties of tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 517.76 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).