(2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid

C13H21N7O6 — CID 139322057

IUPAC(2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)NCc1nc([C@@H](N)CCC(N)=O)no1)C(=O)O
InChIInChI=1S/C13H21N7O6/c14-6(1-3-8(15)21)11-19-10(26-20-11)5-17-13(25)18-7(12(23)24)2-4-9(16)22/h6-7H,1-5,14H2,(H2,15,21)(H2,16,22)(H,23,24)(H2,17,18,25)/t6-,7-/m0/s1
InChIKeyLAQYJIGDHFYVRG-BQBZGAKWSA-N
MW371.35 g/mol
LogP-2.15
Rot. Bonds11

About (2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid (PubChem CID 139322057) has the molecular formula C13H21N7O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is (2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
PubChem CID139322057
Molecular FormulaC13H21N7O6
Molecular Weight371.35 g/mol
Exact Mass371.16
IUPAC Name(2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)NCc1nc([C@@H](N)CCC(N)=O)no1)C(=O)O
InChIInChI=1S/C13H21N7O6/c14-6(1-3-8(15)21)11-19-10(26-20-11)5-17-13(25)18-7(12(23)24)2-4-9(16)22/h6-7H,1-5,14H2,(H2,15,21)(H2,16,22)(H,23,24)(H2,17,18,25)/t6-,7-/m0/s1
InChIKeyLAQYJIGDHFYVRG-BQBZGAKWSA-N
XLogP-2.15
TPSA229.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.35
LogP ≤ 5-2.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

[(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium
CID 148636020
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid
CID 145150883
(2S)-3-cyclohexa-1,5-dien-3-yn-1-yl-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]propanoic acid
CID 139322130
2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 142331397
(2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 167150148
(4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid
CID 166862719
(4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
CID 134343614
(2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid
CID 167189688
(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
(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
(2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid
CID 166862825
(2R)-5-amino-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-5-oxopentanoic acid
CID 106403428

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid (CID 139322057) is (2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)NCc1nc([C@@H](N)CCC(N)=O)no1)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid?
The InChIKey is LAQYJIGDHFYVRG-BQBZGAKWSA-N. The full InChI is InChI=1S/C13H21N7O6/c14-6(1-3-8(15)21)11-19-10(26-20-11)5-17-13(25)18-7(12(23)24)2-4-9(16)22/h6-7H,1-5,14H2,(H2,15,21)(H2,16,22)(H,23,24)(H2,17,18,25)/t6-,7-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid has a molecular weight of 371.35 g/mol, XLogP of -2.15, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 139322057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).