tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate

C29H34F3N5O5 — CID 58839053

About tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate

tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 58839053) has the molecular formula C29H34F3N5O5 and a molecular weight of 589.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
• PubChem CID: 58839053
• Molecular Formula: C29H34F3N5O5
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.25
• IUPAC Name: tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
• SMILES: Cc1ccc2c(CN3CC[C@@H](NC(=O)CNC(=O)c4cc(OC(F)(F)F)ccc4NC(=O)OC(C)(C)C)C3)c[nH]c2c1
• InChI: InChI=1S/C29H34F3N5O5/c1-17-5-7-21-18(13-33-24(21)11-17)15-37-10-9-19(16-37)35-25(38)14-34-26(39)22-12-20(41-29(30,31)32)6-8-23(22)36-27(40)42-28(2,3)4/h5-8,11-13,19,33H,9-10,14-16H2,1-4H3,(H,34,39)(H,35,38)(H,36,40)/t19-/m1/s1
• InChIKey: NHFFTRZMMRFYKW-LJQANCHMSA-N
• XLogP: 4.84
• TPSA: 124.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate (CID 58839053) is tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate is Cc1ccc2c(CN3CC[C@@H](NC(=O)CNC(=O)c4cc(OC(F)(F)F)ccc4NC(=O)OC(C)(C)C)C3)c[nH]c2c1.

What is the InChIKey of tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate?

The InChIKey is NHFFTRZMMRFYKW-LJQANCHMSA-N. The full InChI is InChI=1S/C29H34F3N5O5/c1-17-5-7-21-18(13-33-24(21)11-17)15-37-10-9-19(16-37)35-25(38)14-34-26(39)22-12-20(41-29(30,31)32)6-8-23(22)36-27(40)42-28(2,3)4/h5-8,11-13,19,33H,9-10,14-16H2,1-4H3,(H,34,39)(H,35,38)(H,36,40)/t19-/m1/s1.

What are the key properties of tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate?

tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 589.62 g/mol, XLogP of 4.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 58839053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).