methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate

C24H28N2O6 — CID 58473947

IUPACmethyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O6/c1-31-23(29)21-14-19(27)15-26(21)22(28)20(13-12-17-8-4-2-5-9-17)25-24(30)32-16-18-10-6-3-7-11-18/h2-11,19-21,27H,12-16H2,1H3,(H,25,30)/t19-,20-,21+/m1/s1
InChIKeyWLGOTNZWYHPLPX-NJYVYQBISA-N
MW440.50 g/mol
LogP2.05
Rot. Bonds8

About methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate (PubChem CID 58473947) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
PubChem CID58473947
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O6/c1-31-23(29)21-14-19(27)15-26(21)22(28)20(13-12-17-8-4-2-5-9-17)25-24(30)32-16-18-10-6-3-7-11-18/h2-11,19-21,27H,12-16H2,1H3,(H,25,30)/t19-,20-,21+/m1/s1
InChIKeyWLGOTNZWYHPLPX-NJYVYQBISA-N
XLogP2.05
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490
(2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 7082626
benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 44563629
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
ethane;methyl 1-(2,2-diphenylacetyl)-4-hydroxypyrrolidine-2-carboxylate
CID 145121615
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
methyl 4-hydroxy-1-(2-methoxy-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 115971364
(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104984416
benzyl N-[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18517469
benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929893

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate (CID 58473947) is methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is WLGOTNZWYHPLPX-NJYVYQBISA-N. The full InChI is InChI=1S/C24H28N2O6/c1-31-23(29)21-14-19(27)15-26(21)22(28)20(13-12-17-8-4-2-5-9-17)25-24(30)32-16-18-10-6-3-7-11-18/h2-11,19-21,27H,12-16H2,1H3,(H,25,30)/t19-,20-,21+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58473947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).