1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid

C20H26N6O5 — CID 139322036

IUPAC1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)CC[C@H](N)c1noc([C@H](Cc2ccccc2)NC(=O)N2CCCC2C(=O)O)n1
InChIInChI=1S/C20H26N6O5/c21-13(8-9-16(22)27)17-24-18(31-25-17)14(11-12-5-2-1-3-6-12)23-20(30)26-10-4-7-15(26)19(28)29/h1-3,5-6,13-15H,4,7-11,21H2,(H2,22,27)(H,23,30)(H,28,29)/t13-,14-,15?/m0/s1
InChIKeyMGCXXOKFRPVBGO-ZYOSVBKOSA-N
MW430.47 g/mol
LogP0.88
Rot. Bonds9

About 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid

1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 139322036) has the molecular formula C20H26N6O5 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID139322036
Molecular FormulaC20H26N6O5
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)CC[C@H](N)c1noc([C@H](Cc2ccccc2)NC(=O)N2CCCC2C(=O)O)n1
InChIInChI=1S/C20H26N6O5/c21-13(8-9-16(22)27)17-24-18(31-25-17)14(11-12-5-2-1-3-6-12)23-20(30)26-10-4-7-15(26)19(28)29/h1-3,5-6,13-15H,4,7-11,21H2,(H2,22,27)(H,23,30)(H,28,29)/t13-,14-,15?/m0/s1
InChIKeyMGCXXOKFRPVBGO-ZYOSVBKOSA-N
XLogP0.88
TPSA177.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid
CID 158031318
(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
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-[[4-(diaminomethylideneamino)-1-[3-[(1S)-1,3-diamino-3-oxopropyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 139322093
(4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid
CID 167604346
(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 71360111
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18750421
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18482627
(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11736661
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455469
(2R)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175742239

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 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) is 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid is NC(=O)CC[C@H](N)c1noc([C@H](Cc2ccccc2)NC(=O)N2CCCC2C(=O)O)n1.
What is the InChIKey of 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MGCXXOKFRPVBGO-ZYOSVBKOSA-N. The full InChI is InChI=1S/C20H26N6O5/c21-13(8-9-16(22)27)17-24-18(31-25-17)14(11-12-5-2-1-3-6-12)23-20(30)26-10-4-7-15(26)19(28)29/h1-3,5-6,13-15H,4,7-11,21H2,(H2,22,27)(H,23,30)(H,28,29)/t13-,14-,15?/m0/s1.
What are the key properties of 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid?
1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 430.47 g/mol, XLogP of 0.88, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139322036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).