methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate

C30H30F6N2O5 — CID 59458834

IUPACmethyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C30H30F6N2O5/c1-19(2)15-25(26(39)41-3)37-27(40)38-28(18-20-9-5-4-6-10-20,21-11-7-13-23(16-21)42-29(31,32)33)22-12-8-14-24(17-22)43-30(34,35)36/h4-14,16-17,19,25H,15,18H2,1-3H3,(H2,37,38,40)/t25-/m0/s1
InChIKeyNUENJRFJUJWQFP-VWLOTQADSA-N
MW612.57 g/mol
LogP6.86
Rot. Bonds11

About methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate

methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate (PubChem CID 59458834) has the molecular formula C30H30F6N2O5 and a molecular weight of 612.57 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate
PubChem CID59458834
Molecular FormulaC30H30F6N2O5
Molecular Weight612.57 g/mol
Exact Mass612.21
IUPAC Namemethyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C30H30F6N2O5/c1-19(2)15-25(26(39)41-3)37-27(40)38-28(18-20-9-5-4-6-10-20,21-11-7-13-23(16-21)42-29(31,32)33)22-12-8-14-24(17-22)43-30(34,35)36/h4-14,16-17,19,25H,15,18H2,1-3H3,(H2,37,38,40)/t25-/m0/s1
InChIKeyNUENJRFJUJWQFP-VWLOTQADSA-N
XLogP6.86
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.57
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate
CID 59541235
1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid
CID 91285527
1-[1-(5-hydroxy-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylurea
CID 143473954
1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 59459229
methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 58898103
3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 59192657
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 59458504
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 59458645
methyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 59541248
ethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate
CID 140633365
N-[1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 140515186

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate (CID 59458834) is methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate?
The InChIKey is NUENJRFJUJWQFP-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30F6N2O5/c1-19(2)15-25(26(39)41-3)37-27(40)38-28(18-20-9-5-4-6-10-20,21-11-7-13-23(16-21)42-29(31,32)33)22-12-8-14-24(17-22)43-30(34,35)36/h4-14,16-17,19,25H,15,18H2,1-3H3,(H2,37,38,40)/t25-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate?
methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate has a molecular weight of 612.57 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate is sourced from PubChem (CID 59458834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).