3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid

C37H41NO7 — CID 69416126

IUPAC3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)N1O
InChIInChI=1S/C37H41NO7/c39-34(40)22-21-32-36(44-25-30-17-9-3-10-18-30)37(45-26-31-19-11-4-12-20-31)35(38(32)41)33(43-24-29-15-7-2-8-16-29)27-42-23-28-13-5-1-6-14-28/h1-20,32-33,35-37,41H,21-27H2,(H,39,40)/t32-,33+,35-,36-,37-/m0/s1
InChIKeyIREDLKMLUZKEOW-JWHBVUOSSA-N
MW611.74 g/mol
LogP6.27
Rot. Bonds17

About 3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid

3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid (PubChem CID 69416126) has the molecular formula C37H41NO7 and a molecular weight of 611.74 g/mol. Its IUPAC name is 3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid
PubChem CID69416126
Molecular FormulaC37H41NO7
Molecular Weight611.74 g/mol
Exact Mass611.29
IUPAC Name3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)N1O
InChIInChI=1S/C37H41NO7/c39-34(40)22-21-32-36(44-25-30-17-9-3-10-18-30)37(45-26-31-19-11-4-12-20-31)35(38(32)41)33(43-24-29-15-7-2-8-16-29)27-42-23-28-13-5-1-6-14-28/h1-20,32-33,35-37,41H,21-27H2,(H,39,40)/t32-,33+,35-,36-,37-/m0/s1
InChIKeyIREDLKMLUZKEOW-JWHBVUOSSA-N
XLogP6.27
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid (CID 69416126) is 3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid is O=C(O)CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)N1O.
What is the InChIKey of 3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid?
The InChIKey is IREDLKMLUZKEOW-JWHBVUOSSA-N. The full InChI is InChI=1S/C37H41NO7/c39-34(40)22-21-32-36(44-25-30-17-9-3-10-18-30)37(45-26-31-19-11-4-12-20-31)35(38(32)41)33(43-24-29-15-7-2-8-16-29)27-42-23-28-13-5-1-6-14-28/h1-20,32-33,35-37,41H,21-27H2,(H,39,40)/t32-,33+,35-,36-,37-/m0/s1.
What are the key properties of 3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid?
3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid has a molecular weight of 611.74 g/mol, XLogP of 6.27, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 69416126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).