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

C26H43N3O4 — CID 18043631

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

tert-butyl N-[4-methyl-1-[methyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 18043631) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[methyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-methyl-1-[methyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 18043631
• Molecular Formula: C26H43N3O4
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.33
• IUPAC Name: tert-butyl N-[4-methyl-1-[methyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cccc(C)c1)N(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H43N3O4/c1-10-12-19(5)27-23(30)22(20-14-11-13-18(4)16-20)29(9)24(31)21(15-17(2)3)28-25(32)33-26(6,7)8/h11,13-14,16-17,19,21-22H,10,12,15H2,1-9H3,(H,27,30)(H,28,32)
• InChIKey: VAEZYQZGVVIKEE-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopentan-2-yl]carbamate (CID 18043631) is tert-butyl N-[4-methyl-1-[methyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-methyl-1-[methyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cccc(C)c1)N(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.

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

The InChIKey is VAEZYQZGVVIKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-10-12-19(5)27-23(30)22(20-14-11-13-18(4)16-20)29(9)24(31)21(15-17(2)3)28-25(32)33-26(6,7)8/h11,13-14,16-17,19,21-22H,10,12,15H2,1-9H3,(H,27,30)(H,28,32).

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

tert-butyl N-[4-methyl-1-[methyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-methyl-1-[methyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18043631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).