[(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate

C36H36F3N3O6 — CID 10532415

IUPAC[(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCOc1ccc(C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)[C@@H]([NH3+])Cc2ccccc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C34H35N3O4.C2HF3O2/c1-40-26-17-15-24(16-18-26)19-25(37-33(38)32(35)20-23-9-3-2-4-10-23)21-36-34(39)41-22-31-29-13-7-5-11-27(29)28-12-6-8-14-30(28)31;3-2(4,5)1(6)7/h2-18,25,31-32H,19-22,35H2,1H3,(H,36,39)(H,37,38);(H,6,7)/t25-,32+;/m1./s1
InChIKeyWIOKAKSXURAGAO-ZZKNCSOMSA-N
MW663.69 g/mol
LogP3.41
Rot. Bonds11

About [(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate

[(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 10532415) has the molecular formula C36H36F3N3O6 and a molecular weight of 663.69 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate
PubChem CID10532415
Molecular FormulaC36H36F3N3O6
Molecular Weight663.69 g/mol
Exact Mass663.26
IUPAC Name[(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCOc1ccc(C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)[C@@H]([NH3+])Cc2ccccc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C34H35N3O4.C2HF3O2/c1-40-26-17-15-24(16-18-26)19-25(37-33(38)32(35)20-23-9-3-2-4-10-23)21-36-34(39)41-22-31-29-13-7-5-11-27(29)28-12-6-8-14-30(28)31;3-2(4,5)1(6)7/h2-18,25,31-32H,19-22,35H2,1H3,(H,36,39)(H,37,38);(H,6,7)/t25-,32+;/m1./s1
InChIKeyWIOKAKSXURAGAO-ZZKNCSOMSA-N
XLogP3.41
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.69
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 10648624
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
CID 7014947
9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate
CID 10580308
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 91810266
9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutyl]carbamate
CID 10722877
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87445918
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 7009821
9H-fluoren-9-ylmethyl N-[1-[[1-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10395683
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate (CID 10532415) is [(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate is COc1ccc(C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)[C@@H]([NH3+])Cc2ccccc2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is WIOKAKSXURAGAO-ZZKNCSOMSA-N. The full InChI is InChI=1S/C34H35N3O4.C2HF3O2/c1-40-26-17-15-24(16-18-26)19-25(37-33(38)32(35)20-23-9-3-2-4-10-23)21-36-34(39)41-22-31-29-13-7-5-11-27(29)28-12-6-8-14-30(28)31;3-2(4,5)1(6)7/h2-18,25,31-32H,19-22,35H2,1H3,(H,36,39)(H,37,38);(H,6,7)/t25-,32+;/m1./s1.
What are the key properties of [(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate?
[(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 663.69 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10532415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).