(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

C18H30N8O8 — CID 134260520

IUPAC(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
SMILESCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CO)no1)C(=O)O
InChIInChI=1S/C18H30N8O8/c1-7(2)13(17(31)32)24-15(30)9(3-4-11(20)28)22-18(33)23-10(5-12(21)29)16-25-14(26-34-16)8(19)6-27/h7-10,13,27H,3-6,19H2,1-2H3,(H2,20,28)(H2,21,29)(H,24,30)(H,31,32)(H2,22,23,33)/t8-,9-,10-,13-/m0/s1
InChIKeyKBGMQWKPSPXKRY-YVNDNENWSA-N
MW486.49 g/mol
LogP-2.86
Rot. Bonds14

About (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

(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 (PubChem CID 134260520) has the molecular formula C18H30N8O8 and a molecular weight of 486.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134260520
Molecular FormulaC18H30N8O8
Molecular Weight486.49 g/mol
Exact Mass486.22
IUPAC Name(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
SMILESCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CO)no1)C(=O)O
InChIInChI=1S/C18H30N8O8/c1-7(2)13(17(31)32)24-15(30)9(3-4-11(20)28)22-18(33)23-10(5-12(21)29)16-25-14(26-34-16)8(19)6-27/h7-10,13,27H,3-6,19H2,1-2H3,(H2,20,28)(H2,21,29)(H,24,30)(H,31,32)(H2,22,23,33)/t8-,9-,10-,13-/m0/s1
InChIKeyKBGMQWKPSPXKRY-YVNDNENWSA-N
XLogP-2.86
TPSA278.88 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 5-2.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286
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-[[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,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]carbamoylamino]-3-hydroxybutanoic acid
CID 171345121
2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260316
2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18479221
2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18248958

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CO)no1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is KBGMQWKPSPXKRY-YVNDNENWSA-N. The full InChI is InChI=1S/C18H30N8O8/c1-7(2)13(17(31)32)24-15(30)9(3-4-11(20)28)22-18(33)23-10(5-12(21)29)16-25-14(26-34-16)8(19)6-27/h7-10,13,27H,3-6,19H2,1-2H3,(H2,20,28)(H2,21,29)(H,24,30)(H,31,32)(H2,22,23,33)/t8-,9-,10-,13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.49 g/mol, XLogP of -2.86, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134260520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).