tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C27H44N4O5 — CID 18053561

About tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053561) has the molecular formula C27H44N4O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053561
• Molecular Formula: C27H44N4O5
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.33
• IUPAC Name: tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1ccccc1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C27H44N4O5/c1-9-14-18(3)29-23(33)22(19-15-12-11-13-16-19)31(27(7,8)10-2)24(34)20(17-21(28)32)30-25(35)36-26(4,5)6/h11-13,15-16,18,20,22H,9-10,14,17H2,1-8H3,(H2,28,32)(H,29,33)(H,30,35)
• InChIKey: UMJNBQZAVPEVPJ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18053561) is tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccccc1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)CC.

What is the InChIKey of tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is UMJNBQZAVPEVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O5/c1-9-14-18(3)29-23(33)22(19-15-12-11-13-16-19)31(27(7,8)10-2)24(34)20(17-21(28)32)30-25(35)36-26(4,5)6/h11-13,15-16,18,20,22H,9-10,14,17H2,1-8H3,(H2,28,32)(H,29,33)(H,30,35).

What are the key properties of tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 504.67 g/mol, XLogP of 3.82, 12 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-[2-methylbutan-2-yl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).