(2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid

C13H21N7O7 — CID 166862589

IUPAC(2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)NC(CC(N)=O)c1nc(C(N)CO)no1)C(=O)O
InChIInChI=1S/C13H21N7O7/c14-5(4-21)10-19-11(27-20-10)7(3-9(16)23)18-13(26)17-6(12(24)25)1-2-8(15)22/h5-7,21H,1-4,14H2,(H2,15,22)(H2,16,23)(H,24,25)(H2,17,18,26)/t5?,6-,7?/m0/s1
InChIKeyRVYBNFGSQYPXEG-HUDPQJTASA-N
MW387.35 g/mol
LogP-3.00
Rot. Bonds11

About (2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid (PubChem CID 166862589) has the molecular formula C13H21N7O7 and a molecular weight of 387.35 g/mol. Its IUPAC name is (2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid
PubChem CID166862589
Molecular FormulaC13H21N7O7
Molecular Weight387.35 g/mol
Exact Mass387.15
IUPAC Name(2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)NC(CC(N)=O)c1nc(C(N)CO)no1)C(=O)O
InChIInChI=1S/C13H21N7O7/c14-5(4-21)10-19-11(27-20-10)7(3-9(16)23)18-13(26)17-6(12(24)25)1-2-8(15)22/h5-7,21H,1-4,14H2,(H2,15,22)(H2,16,23)(H,24,25)(H2,17,18,26)/t5?,6-,7?/m0/s1
InChIKeyRVYBNFGSQYPXEG-HUDPQJTASA-N
XLogP-3.00
TPSA249.78 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 5-3.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 146393861
(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 122541644
(2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid
CID 157069455
(2S)-2-[[(2S)-5-amino-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 134260520
(2R,3R)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 155529077
2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 123521802
1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid
CID 163609874
(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 167150123
(2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
CID 139322057
(2S)-2-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-5-oxohexanoic acid
CID 159100993
2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134258067
2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid (CID 166862589) is (2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)NC(CC(N)=O)c1nc(C(N)CO)no1)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid?
The InChIKey is RVYBNFGSQYPXEG-HUDPQJTASA-N. The full InChI is InChI=1S/C13H21N7O7/c14-5(4-21)10-19-11(27-20-10)7(3-9(16)23)18-13(26)17-6(12(24)25)1-2-8(15)22/h5-7,21H,1-4,14H2,(H2,15,22)(H2,16,23)(H,24,25)(H2,17,18,26)/t5?,6-,7?/m0/s1.
What are the key properties of (2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid has a molecular weight of 387.35 g/mol, XLogP of -3.00, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 166862589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).