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

C18H30N6O6 — CID 159100993

IUPAC(2S)-2-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-5-oxohexanoic acid
SMILESCCC(C)[C@H](NC(=O)N[C@@H](CCC(C)=O)C(=O)O)c1nc([C@@H](N)CCC(N)=O)no1
InChIInChI=1S/C18H30N6O6/c1-4-9(2)14(16-23-15(24-30-16)11(19)6-8-13(20)26)22-18(29)21-12(17(27)28)7-5-10(3)25/h9,11-12,14H,4-8,19H2,1-3H3,(H2,20,26)(H,27,28)(H2,21,22,29)/t9?,11-,12-,14-/m0/s1
InChIKeyKDGWZUYFJCOPDK-FZBHUQSOSA-N
MW426.47 g/mol
LogP0.54
Rot. Bonds13

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

(2S)-2-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-5-oxohexanoic acid (PubChem CID 159100993) has the molecular formula C18H30N6O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-5-oxohexanoic acid
PubChem CID159100993
Molecular FormulaC18H30N6O6
Molecular Weight426.47 g/mol
Exact Mass426.22
IUPAC Name(2S)-2-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-5-oxohexanoic acid
SMILESCCC(C)[C@H](NC(=O)N[C@@H](CCC(C)=O)C(=O)O)c1nc([C@@H](N)CCC(N)=O)no1
InChIInChI=1S/C18H30N6O6/c1-4-9(2)14(16-23-15(24-30-16)11(19)6-8-13(20)26)22-18(29)21-12(17(27)28)7-5-10(3)25/h9,11-12,14H,4-8,19H2,1-3H3,(H2,20,26)(H,27,28)(H2,21,22,29)/t9?,11-,12-,14-/m0/s1
InChIKeyKDGWZUYFJCOPDK-FZBHUQSOSA-N
XLogP0.54
TPSA203.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-5-oxohexanoic 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-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid
CID 122535625
(2S)-2-[[(1S)-1-[3-[(1S)-1-amino-3-hydroxypropyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid
CID 155117745
(2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
CID 139322057
(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)-5-amino-2-(3-methylpentan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61465945
(2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid
CID 122541652
2-[[4-amino-1-[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
CID 123521802
(2S)-5-amino-2-(butan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61189349
(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
(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
5-amino-5-oxo-2-(pentan-3-ylcarbamoylamino)pentanoic acid
CID 61188845

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-5-oxohexanoic acid?
The IUPAC name of (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) is (2S)-2-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-5-oxohexanoic acid is CCC(C)[C@H](NC(=O)N[C@@H](CCC(C)=O)C(=O)O)c1nc([C@@H](N)CCC(N)=O)no1.
What is the InChIKey of (2S)-2-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-5-oxohexanoic acid?
The InChIKey is KDGWZUYFJCOPDK-FZBHUQSOSA-N. The full InChI is InChI=1S/C18H30N6O6/c1-4-9(2)14(16-23-15(24-30-16)11(19)6-8-13(20)26)22-18(29)21-12(17(27)28)7-5-10(3)25/h9,11-12,14H,4-8,19H2,1-3H3,(H2,20,26)(H,27,28)(H2,21,22,29)/t9?,11-,12-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-5-oxohexanoic acid?
(2S)-2-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-5-oxohexanoic acid has a molecular weight of 426.47 g/mol, XLogP of 0.54, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-methylbutyl]carbamoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 159100993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).