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

C30H49N3O4 — CID 18046361

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

tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046361) has the molecular formula C30H49N3O4 and a molecular weight of 515.74 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18046361
• Molecular Formula: C30H49N3O4
• Molecular Weight: 515.74 g/mol
• Exact Mass: 515.37
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cccc(C)c1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C30H49N3O4/c1-10-13-21(5)31-27(34)26(24-17-11-14-20(4)22(24)6)33(23-15-12-16-23)28(35)25(18-19(2)3)32-29(36)37-30(7,8)9/h11,14,17,19,21,23,25-26H,10,12-13,15-16,18H2,1-9H3,(H,31,34)(H,32,36)
• InChIKey: WQIJDVGROXOAGY-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.74
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046361) is tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cccc(C)c1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CCC1.

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

The InChIKey is WQIJDVGROXOAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O4/c1-10-13-21(5)31-27(34)26(24-17-11-14-20(4)22(24)6)33(23-15-12-16-23)28(35)25(18-19(2)3)32-29(36)37-30(7,8)9/h11,14,17,19,21,23,25-26H,10,12-13,15-16,18H2,1-9H3,(H,31,34)(H,32,36).

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

tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 515.74 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).