tert-butyl N-[5-amino-1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C28H44N4O5 — CID 18062321

About tert-butyl N-[5-amino-1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062321) has the molecular formula C28H44N4O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18062321
• Molecular Formula: C28H44N4O5
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.33
• IUPAC Name: tert-butyl N-[5-amino-1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cccc(C)c1C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C28H44N4O5/c1-8-10-18(3)30-25(34)24(21-12-9-11-17(2)19(21)4)32(20-13-14-20)26(35)22(15-16-23(29)33)31-27(36)37-28(5,6)7/h9,11-12,18,20,22,24H,8,10,13-16H2,1-7H3,(H2,29,33)(H,30,34)(H,31,36)
• InChIKey: PSWYVKFKRAOICS-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	3.80
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-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18062321) is tert-butyl N-[5-amino-1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cccc(C)c1C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CC1.

What is the InChIKey of tert-butyl N-[5-amino-1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is PSWYVKFKRAOICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O5/c1-8-10-18(3)30-25(34)24(21-12-9-11-17(2)19(21)4)32(20-13-14-20)26(35)22(15-16-23(29)33)31-27(36)37-28(5,6)7/h9,11-12,18,20,22,24H,8,10,13-16H2,1-7H3,(H2,29,33)(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[5-amino-1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 516.68 g/mol, XLogP of 3.80, 12 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-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).