[4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

C22H34F3N3O5 — CID 166627187

IUPAC[4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCC1CCC(C(F)(F)F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H34F3N3O5/c1-13(2)9-18(20(31)27-17(11-29)10-15-7-8-26-19(15)30)28-21(32)33-12-14-3-5-16(6-4-14)22(23,24)25/h11,13-18H,3-10,12H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t14?,15-,16?,17-,18-/m0/s1
InChIKeyPEADURVQRIXLLU-YKFHYGQGSA-N
MW477.52 g/mol
LogP2.71
Rot. Bonds10

About [4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

[4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 166627187) has the molecular formula C22H34F3N3O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID166627187
Molecular FormulaC22H34F3N3O5
Molecular Weight477.52 g/mol
Exact Mass477.25
IUPAC Name[4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCC1CCC(C(F)(F)F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H34F3N3O5/c1-13(2)9-18(20(31)27-17(11-29)10-15-7-8-26-19(15)30)28-21(32)33-12-14-3-5-16(6-4-14)22(23,24)25/h11,13-18H,3-10,12H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t14?,15-,16?,17-,18-/m0/s1
InChIKeyPEADURVQRIXLLU-YKFHYGQGSA-N
XLogP2.71
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (CID 166627187) is [4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCC1CCC(C(F)(F)F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is PEADURVQRIXLLU-YKFHYGQGSA-N. The full InChI is InChI=1S/C22H34F3N3O5/c1-13(2)9-18(20(31)27-17(11-29)10-15-7-8-26-19(15)30)28-21(32)33-12-14-3-5-16(6-4-14)22(23,24)25/h11,13-18H,3-10,12H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t14?,15-,16?,17-,18-/m0/s1.
What are the key properties of [4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?
[4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 477.52 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 166627187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).