tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C27H40F3N3O4 — CID 73352798

About tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 73352798) has the molecular formula C27H40F3N3O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 73352798
• Molecular Formula: C27H40F3N3O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.30
• IUPAC Name: tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C(NCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C1Cc2ccccc2C1)C(=O)C(F)(F)F
• InChI: InChI=1S/C27H40F3N3O4/c1-16(2)21(23(34)27(28,29)30)31-12-13-33(20-14-18-10-8-9-11-19(18)15-20)24(35)22(17(3)4)32-25(36)37-26(5,6)7/h8-11,16-17,20-22,31H,12-15H2,1-7H3,(H,32,36)/t21?,22-/m0/s1
• InChIKey: OZAZAELQXITESY-KEKNWZKVSA-N
• XLogP: 4.28
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 73352798) is tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C1Cc2ccccc2C1)C(=O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OZAZAELQXITESY-KEKNWZKVSA-N. The full InChI is InChI=1S/C27H40F3N3O4/c1-16(2)21(23(34)27(28,29)30)31-12-13-33(20-14-18-10-8-9-11-19(18)15-20)24(35)22(17(3)4)32-25(36)37-26(5,6)7/h8-11,16-17,20-22,31H,12-15H2,1-7H3,(H,32,36)/t21?,22-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 527.63 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 73352798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).