tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate

C27H42N4O5 — CID 18063788

About tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063788) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063788
• Molecular Formula: C27H42N4O5
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.32
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1ccc(C)c(C(C(=O)NC(C)C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CC2C)c1
• InChI: InChI=1S/C27H42N4O5/c1-15(2)29-24(33)23(19-13-16(3)9-10-17(19)4)31(21-14-18(21)5)25(34)20(11-12-22(28)32)30-26(35)36-27(6,7)8/h9-10,13,15,18,20-21,23H,11-12,14H2,1-8H3,(H2,28,32)(H,29,33)(H,30,35)
• InChIKey: HMXUDJVFDSTRAN-UHFFFAOYSA-N
• XLogP: 3.26
• 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	502.66
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18063788) is tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate is Cc1ccc(C)c(C(C(=O)NC(C)C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CC2C)c1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is HMXUDJVFDSTRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O5/c1-15(2)29-24(33)23(19-13-16(3)9-10-17(19)4)31(21-14-18(21)5)25(34)20(11-12-22(28)32)30-26(35)36-27(6,7)8/h9-10,13,15,18,20-21,23H,11-12,14H2,1-8H3,(H2,28,32)(H,29,33)(H,30,35).

What are the key properties of tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 502.66 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).