methyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate

C26H27NO3 — CID 56588625

IUPACmethyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](N[C@H](/C=C/c1ccccc1)[C@@H](O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO3/c1-30-26(29)25(22-15-9-4-10-16-22)27-23(18-17-20-11-5-2-6-12-20)24(28)19-21-13-7-3-8-14-21/h2-18,23-25,27-28H,19H2,1H3/b18-17+/t23-,24+,25-/m1/s1
InChIKeyNNAKSHQLCMWDMP-YYHIGYDWSA-N
MW401.51 g/mol
LogP4.18
Rot. Bonds9

About methyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate

methyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate (PubChem CID 56588625) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate
PubChem CID56588625
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Namemethyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](N[C@H](/C=C/c1ccccc1)[C@@H](O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO3/c1-30-26(29)25(22-15-9-4-10-16-22)27-23(18-17-20-11-5-2-6-12-20)24(28)19-21-13-7-3-8-14-21/h2-18,23-25,27-28H,19H2,1H3/b18-17+/t23-,24+,25-/m1/s1
InChIKeyNNAKSHQLCMWDMP-YYHIGYDWSA-N
XLogP4.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate (CID 56588625) is methyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate is COC(=O)[C@H](N[C@H](/C=C/c1ccccc1)[C@@H](O)Cc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate?
The InChIKey is NNAKSHQLCMWDMP-YYHIGYDWSA-N. The full InChI is InChI=1S/C26H27NO3/c1-30-26(29)25(22-15-9-4-10-16-22)27-23(18-17-20-11-5-2-6-12-20)24(28)19-21-13-7-3-8-14-21/h2-18,23-25,27-28H,19H2,1H3/b18-17+/t23-,24+,25-/m1/s1.
What are the key properties of methyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate?
methyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate has a molecular weight of 401.51 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate is sourced from PubChem (CID 56588625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).