(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

C17H20N6O5 — CID 139322130

IUPAC(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
SMILESNC(=O)CC[C@H](N)c1noc(CNC(=O)N[C@@H](Cc2cc#ccc2)C(=O)O)n1
InChIInChI=1S/C17H20N6O5/c18-11(6-7-13(19)24)15-22-14(28-23-15)9-20-17(27)21-12(16(25)26)8-10-4-2-1-3-5-10/h2,4-5,11-12H,6-9,18H2,(H2,19,24)(H,25,26)(H2,20,21,27)/t11-,12-/m0/s1
InChIKeyYWRMRKOYEOEADZ-RYUDHWBXSA-N
MW388.38 g/mol
LogP-0.57
Rot. Bonds10

About (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

(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 (PubChem CID 139322130) has the molecular formula C17H20N6O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139322130
Molecular FormulaC17H20N6O5
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name(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
SMILESNC(=O)CC[C@H](N)c1noc(CNC(=O)N[C@@H](Cc2cc#ccc2)C(=O)O)n1
InChIInChI=1S/C17H20N6O5/c18-11(6-7-13(19)24)15-22-14(28-23-15)9-20-17(27)21-12(16(25)26)8-10-4-2-1-3-5-10/h2,4-5,11-12H,6-9,18H2,(H2,19,24)(H,25,26)(H2,20,21,27)/t11-,12-/m0/s1
InChIKeyYWRMRKOYEOEADZ-RYUDHWBXSA-N
XLogP-0.57
TPSA186.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
CID 139322057
[(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium
CID 148636020
(4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
CID 134343614
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid
CID 145150883
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
2-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol
CID 145150677
(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-(benzylcarbamoylamino)-5-oxopentanoic acid
CID 61181145
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123498855
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)CC[C@H](N)c1noc(CNC(=O)N[C@@H](Cc2cc#ccc2)C(=O)O)n1.
What is the InChIKey of (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?
The InChIKey is YWRMRKOYEOEADZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H20N6O5/c18-11(6-7-13(19)24)15-22-14(28-23-15)9-20-17(27)21-12(16(25)26)8-10-4-2-1-3-5-10/h2,4-5,11-12H,6-9,18H2,(H2,19,24)(H,25,26)(H2,20,21,27)/t11-,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.38 g/mol, XLogP of -0.57, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139322130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).