(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid

C17H28N6O7 — CID 122535625

IUPAC(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid
SMILESCCC(C)[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1nnc([C@@H](N)CCC(N)=O)o1
InChIInChI=1S/C17H28N6O7/c1-3-8(2)13(15-23-22-14(30-15)9(18)4-6-11(19)24)21-17(29)20-10(16(27)28)5-7-12(25)26/h8-10,13H,3-7,18H2,1-2H3,(H2,19,24)(H,25,26)(H,27,28)(H2,20,21,29)/t8?,9-,10-,13-/m0/s1
InChIKeyVPOFYTFDLOFRCM-CRNWHOSHSA-N
MW428.45 g/mol
LogP0.04
Rot. Bonds13

About (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid (PubChem CID 122535625) has the molecular formula C17H28N6O7 and a molecular weight of 428.45 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid
PubChem CID122535625
Molecular FormulaC17H28N6O7
Molecular Weight428.45 g/mol
Exact Mass428.20
IUPAC Name(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid
SMILESCCC(C)[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1nnc([C@@H](N)CCC(N)=O)o1
InChIInChI=1S/C17H28N6O7/c1-3-8(2)13(15-23-22-14(30-15)9(18)4-6-11(19)24)21-17(29)20-10(16(27)28)5-7-12(25)26/h8-10,13H,3-7,18H2,1-2H3,(H2,19,24)(H,25,26)(H,27,28)(H2,20,21,29)/t8?,9-,10-,13-/m0/s1
InChIKeyVPOFYTFDLOFRCM-CRNWHOSHSA-N
XLogP0.04
TPSA223.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 50.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid
CID 134258107
(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-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134258063
(2S)-2-[[(1S)-4-amino-1-[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 134258124
(2S)-5-amino-2-(3-methylpentan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61465945
(2S)-5-amino-2-(butan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61189349
5-amino-5-oxo-2-(pentan-3-ylcarbamoylamino)pentanoic acid
CID 61188845
(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134386040
(4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145455406
5-amino-2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18293855
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 25168841
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18234754

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid (CID 122535625) is (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid is CCC(C)[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1nnc([C@@H](N)CCC(N)=O)o1.
What is the InChIKey of (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid?
The InChIKey is VPOFYTFDLOFRCM-CRNWHOSHSA-N. The full InChI is InChI=1S/C17H28N6O7/c1-3-8(2)13(15-23-22-14(30-15)9(18)4-6-11(19)24)21-17(29)20-10(16(27)28)5-7-12(25)26/h8-10,13H,3-7,18H2,1-2H3,(H2,19,24)(H,25,26)(H,27,28)(H2,20,21,29)/t8?,9-,10-,13-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid has a molecular weight of 428.45 g/mol, XLogP of 0.04, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122535625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).