(2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid

C20H27N5O5 — CID 155310317

IUPAC(2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](N)c1noc([C@H](Cc2ccc(O)cc2)NC(=O)N2CCC[C@H]2C(=O)O)n1
InChIInChI=1S/C20H27N5O5/c1-11(2)16(21)17-23-18(30-24-17)14(10-12-5-7-13(26)8-6-12)22-20(29)25-9-3-4-15(25)19(27)28/h5-8,11,14-16,26H,3-4,9-10,21H2,1-2H3,(H,22,29)(H,27,28)/t14-,15-,16-/m0/s1
InChIKeyFSKCBIKCNFUXPE-JYJNAYRXSA-N
MW417.47 g/mol
LogP1.97
Rot. Bonds7

About (2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 155310317) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is (2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID155310317
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Name(2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](N)c1noc([C@H](Cc2ccc(O)cc2)NC(=O)N2CCC[C@H]2C(=O)O)n1
InChIInChI=1S/C20H27N5O5/c1-11(2)16(21)17-23-18(30-24-17)14(10-12-5-7-13(26)8-6-12)22-20(29)25-9-3-4-15(25)19(27)28/h5-8,11,14-16,26H,3-4,9-10,21H2,1-2H3,(H,22,29)(H,27,28)/t14-,15-,16-/m0/s1
InChIKeyFSKCBIKCNFUXPE-JYJNAYRXSA-N
XLogP1.97
TPSA154.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 139322036
(4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid
CID 158031318
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 145453709
1-[[(1S,4S)-4-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-hydroxybutyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 155664732
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
1-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 139322093
(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 175691249
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19954190
(2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 122535666
(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175887145
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 22701815

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 155310317) is (2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](N)c1noc([C@H](Cc2ccc(O)cc2)NC(=O)N2CCC[C@H]2C(=O)O)n1.
What is the InChIKey of (2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FSKCBIKCNFUXPE-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-11(2)16(21)17-23-18(30-24-17)14(10-12-5-7-13(26)8-6-12)22-20(29)25-9-3-4-15(25)19(27)28/h5-8,11,14-16,26H,3-4,9-10,21H2,1-2H3,(H,22,29)(H,27,28)/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 417.47 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155310317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).