benzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid

C27H33F3N2O6 — CID 70979700

IUPACbenzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N2O4.C2HF3O2/c1-18(23(30-2)21-14-9-15-26-21)24(28)27-22(16-19-10-5-3-6-11-19)25(29)31-17-20-12-7-4-8-13-20;3-2(4,5)1(6)7/h3-8,10-13,18,21-23,26H,9,14-17H2,1-2H3,(H,27,28);(H,6,7)/t18-,21+,22+,23-;/m1./s1
InChIKeyNSEHKMCBQZUKHE-MIWLYFEDSA-N
MW538.56 g/mol
LogP3.49
Rot. Bonds10

About benzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid

benzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 70979700) has the molecular formula C27H33F3N2O6 and a molecular weight of 538.56 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
PubChem CID70979700
Molecular FormulaC27H33F3N2O6
Molecular Weight538.56 g/mol
Exact Mass538.23
IUPAC Namebenzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N2O4.C2HF3O2/c1-18(23(30-2)21-14-9-15-26-21)24(28)27-22(16-19-10-5-3-6-11-19)25(29)31-17-20-12-7-4-8-13-20;3-2(4,5)1(6)7/h3-8,10-13,18,21-23,26H,9,14-17H2,1-2H3,(H,27,28);(H,6,7)/t18-,21+,22+,23-;/m1./s1
InChIKeyNSEHKMCBQZUKHE-MIWLYFEDSA-N
XLogP3.49
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid (CID 70979700) is benzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid is CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is NSEHKMCBQZUKHE-MIWLYFEDSA-N. The full InChI is InChI=1S/C25H32N2O4.C2HF3O2/c1-18(23(30-2)21-14-9-15-26-21)24(28)27-22(16-19-10-5-3-6-11-19)25(29)31-17-20-12-7-4-8-13-20;3-2(4,5)1(6)7/h3-8,10-13,18,21-23,26H,9,14-17H2,1-2H3,(H,27,28);(H,6,7)/t18-,21+,22+,23-;/m1./s1.
What are the key properties of benzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
benzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 538.56 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70979700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).