(2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

C29H29NO7 — CID 10413763

IUPAC(2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](c2ccccc2)N([C@@H](c2ccccc2)[C@H](O)c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C29H29NO7/c1-36-28(34)21-22(29(35)37-2)25(27(32)33)30(23(21)18-12-6-3-7-13-18)24(19-14-8-4-9-15-19)26(31)20-16-10-5-11-17-20/h3-17,21-26,31H,1-2H3,(H,32,33)/t21-,22+,23-,24-,25-,26+/m0/s1
InChIKeySYINIDXKUSMFPT-FBQZJRKBSA-N
MW503.55 g/mol
LogP3.55
Rot. Bonds8

About (2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

(2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 10413763) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is (2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID10413763
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name(2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](c2ccccc2)N([C@@H](c2ccccc2)[C@H](O)c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C29H29NO7/c1-36-28(34)21-22(29(35)37-2)25(27(32)33)30(23(21)18-12-6-3-7-13-18)24(19-14-8-4-9-15-19)26(31)20-16-10-5-11-17-20/h3-17,21-26,31H,1-2H3,(H,32,33)/t21-,22+,23-,24-,25-,26+/m0/s1
InChIKeySYINIDXKUSMFPT-FBQZJRKBSA-N
XLogP3.55
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 10413763) is (2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](c2ccccc2)N([C@@H](c2ccccc2)[C@H](O)c2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is SYINIDXKUSMFPT-FBQZJRKBSA-N. The full InChI is InChI=1S/C29H29NO7/c1-36-28(34)21-22(29(35)37-2)25(27(32)33)30(23(21)18-12-6-3-7-13-18)24(19-14-8-4-9-15-19)26(31)20-16-10-5-11-17-20/h3-17,21-26,31H,1-2H3,(H,32,33)/t21-,22+,23-,24-,25-,26+/m0/s1.
What are the key properties of (2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 503.55 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-1-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3,4-bis(methoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10413763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).