tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C27H44N4O5 — CID 18052645

About tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052645) has the molecular formula C27H44N4O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18052645
• Molecular Formula: C27H44N4O5
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.33
• IUPAC Name: tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C27H44N4O5/c1-10-11-14-29-23(33)22(19-13-12-17(2)18(3)15-19)31(26(4,5)6)24(34)20(16-21(28)32)30-25(35)36-27(7,8)9/h12-13,15,20,22H,10-11,14,16H2,1-9H3,(H2,28,32)(H,29,33)(H,30,35)
• InChIKey: RXCIEVSZLGOHKD-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052645) is tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is RXCIEVSZLGOHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O5/c1-10-11-14-29-23(33)22(19-13-12-17(2)18(3)15-19)31(26(4,5)6)24(34)20(16-21(28)32)30-25(35)36-27(7,8)9/h12-13,15,20,22H,10-11,14,16H2,1-9H3,(H2,28,32)(H,29,33)(H,30,35).

What are the key properties of tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 504.67 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).