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

C30H51N3O4 — CID 18024717

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

tert-butyl N-[1-[butan-2-yl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18024717) has the molecular formula C30H51N3O4 and a molecular weight of 517.76 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18024717
• Molecular Formula: C30H51N3O4
• Molecular Weight: 517.76 g/mol
• Exact Mass: 517.39
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)CC
• InChI: InChI=1S/C30H51N3O4/c1-11-14-15-18-31-27(34)26(24-17-16-21(5)22(6)19-24)33(23(7)13-3)28(35)25(20(4)12-2)32-29(36)37-30(8,9)10/h16-17,19-20,23,25-26H,11-15,18H2,1-10H3,(H,31,34)(H,32,36)
• InChIKey: ZHYKHLSWJRTESS-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• 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-[butan-2-yl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18024717) is tert-butyl N-[1-[butan-2-yl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)CC.

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

The InChIKey is ZHYKHLSWJRTESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O4/c1-11-14-15-18-31-27(34)26(24-17-16-21(5)22(6)19-24)33(23(7)13-3)28(35)25(20(4)12-2)32-29(36)37-30(8,9)10/h16-17,19-20,23,25-26H,11-15,18H2,1-10H3,(H,31,34)(H,32,36).

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

tert-butyl N-[1-[butan-2-yl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 517.76 g/mol, XLogP of 6.22, 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-[butan-2-yl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18024717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).