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

C33H49N3O4 — CID 18216438

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

tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18216438) has the molecular formula C33H49N3O4 and a molecular weight of 551.77 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18216438
• Molecular Formula: C33H49N3O4
• Molecular Weight: 551.77 g/mol
• Exact Mass: 551.37
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cc(C)ccc1C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C33H49N3O4/c1-10-15-24(5)34-30(37)29(27-20-22(3)18-19-23(27)4)36(25(6)11-2)31(38)28(21-26-16-13-12-14-17-26)35-32(39)40-33(7,8)9/h12-14,16-20,24-25,28-29H,10-11,15,21H2,1-9H3,(H,34,37)(H,35,39)
• InChIKey: QNYCVWITKJVTPC-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.77
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18216438) is tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cc(C)ccc1C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CC.

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

The InChIKey is QNYCVWITKJVTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4/c1-10-15-24(5)34-30(37)29(27-20-22(3)18-19-23(27)4)36(25(6)11-2)31(38)28(21-26-16-13-12-14-17-26)35-32(39)40-33(7,8)9/h12-14,16-20,24-25,28-29H,10-11,15,21H2,1-9H3,(H,34,37)(H,35,39).

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

tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 551.77 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18216438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).