(2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid

C18H34N6O4 — CID 122541652

IUPAC(2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N[C@H](c1nc([C@@H](N)CCCCN)no1)C(C)C)C(=O)O
InChIInChI=1S/C18H34N6O4/c1-10(2)9-13(17(25)26)21-18(27)22-14(11(3)4)16-23-15(24-28-16)12(20)7-5-6-8-19/h10-14H,5-9,19-20H2,1-4H3,(H,25,26)(H2,21,22,27)/t12-,13-,14-/m0/s1
InChIKeyQHOBAUNNWFFPDC-IHRRRGAJSA-N
MW398.51 g/mol
LogP1.69
Rot. Bonds12

About (2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 122541652) has the molecular formula C18H34N6O4 and a molecular weight of 398.51 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID122541652
Molecular FormulaC18H34N6O4
Molecular Weight398.51 g/mol
Exact Mass398.26
IUPAC Name(2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N[C@H](c1nc([C@@H](N)CCCCN)no1)C(C)C)C(=O)O
InChIInChI=1S/C18H34N6O4/c1-10(2)9-13(17(25)26)21-18(27)22-14(11(3)4)16-23-15(24-28-16)12(20)7-5-6-8-19/h10-14H,5-9,19-20H2,1-4H3,(H,25,26)(H2,21,22,27)/t12-,13-,14-/m0/s1
InChIKeyQHOBAUNNWFFPDC-IHRRRGAJSA-N
XLogP1.69
TPSA169.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

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
(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-(2,6-diaminohexanoylamino)-4-methylpentanoic acid
CID 4682588
acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid
CID 56845970
(2R)-4-methyl-2-(3-methylbutan-2-ylcarbamoylamino)pentanoic acid
CID 78976126
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18236775
(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
CID 62273310
6-amino-2-[2-(1-carboxy-3-methylbutyl)hydrazinyl]hexanoic acid
CID 174159805
(2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid
CID 145150694
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 54575440
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44817101

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid (CID 122541652) is (2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N[C@H](c1nc([C@@H](N)CCCCN)no1)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is QHOBAUNNWFFPDC-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H34N6O4/c1-10(2)9-13(17(25)26)21-18(27)22-14(11(3)4)16-23-15(24-28-16)12(20)7-5-6-8-19/h10-14H,5-9,19-20H2,1-4H3,(H,25,26)(H2,21,22,27)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 398.51 g/mol, XLogP of 1.69, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-2-methylpropyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122541652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).