tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C26H40N4O5 — CID 18052058

About tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052058) has the molecular formula C26H40N4O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18052058
• Molecular Formula: C26H40N4O5
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.30
• IUPAC Name: tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)NC(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)c1C
• InChI: InChI=1S/C26H40N4O5/c1-15(2)28-23(32)22(19-13-8-10-16(3)17(19)4)30(18-11-9-12-18)24(33)20(14-21(27)31)29-25(34)35-26(5,6)7/h8,10,13,15,18,20,22H,9,11-12,14H2,1-7H3,(H2,27,31)(H,28,32)(H,29,34)
• InChIKey: CDTCFVXRRNNFNY-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	3.02
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-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052058) is tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is Cc1cccc(C(C(=O)NC(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)c1C.

What is the InChIKey of tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is CDTCFVXRRNNFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O5/c1-15(2)28-23(32)22(19-13-8-10-16(3)17(19)4)30(18-11-9-12-18)24(33)20(14-21(27)31)29-25(34)35-26(5,6)7/h8,10,13,15,18,20,22H,9,11-12,14H2,1-7H3,(H2,27,31)(H,28,32)(H,29,34).

What are the key properties of tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 488.63 g/mol, XLogP of 3.02, 9 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-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).