tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C25H41N3O5 — CID 18035934

About tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035934) has the molecular formula C25H41N3O5 and a molecular weight of 463.62 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18035934
• Molecular Formula: C25H41N3O5
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.30
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1
• InChI: InChI=1S/C25H41N3O5/c1-10-17(3)28(22(31)19(15-29)26-23(32)33-25(7,8)9)20(21(30)27-24(4,5)6)18-13-11-12-16(2)14-18/h11-14,17,19-20,29H,10,15H2,1-9H3,(H,26,32)(H,27,30)
• InChIKey: ZXGGUSKJXVXJAZ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035934) is tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCC(C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is ZXGGUSKJXVXJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O5/c1-10-17(3)28(22(31)19(15-29)26-23(32)33-25(7,8)9)20(21(30)27-24(4,5)6)18-13-11-12-16(2)14-18/h11-14,17,19-20,29H,10,15H2,1-9H3,(H,26,32)(H,27,30).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 463.62 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).