5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid

C25H50N6O6 — CID 144887132

IUPAC5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCCCCC[C@H](N)CNCCC(N)C(=O)NCC(=O)NCC[C@H](CO)NC(=O)CCCC(=O)O
InChIInChI=1S/C25H50N6O6/c1-2-3-4-5-6-7-9-19(26)16-28-14-13-21(27)25(37)30-17-23(34)29-15-12-20(18-32)31-22(33)10-8-11-24(35)36/h19-21,28,32H,2-18,26-27H2,1H3,(H,29,34)(H,30,37)(H,31,33)(H,35,36)/t19-,20+,21?/m0/s1
InChIKeyIAXYWMJBWYHSQN-MCOCGALXSA-N
MW530.71 g/mol
LogP-0.27
Rot. Bonds24

About 5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid

5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 144887132) has the molecular formula C25H50N6O6 and a molecular weight of 530.71 g/mol. Its IUPAC name is 5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID144887132
Molecular FormulaC25H50N6O6
Molecular Weight530.71 g/mol
Exact Mass530.38
IUPAC Name5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCCCCC[C@H](N)CNCCC(N)C(=O)NCC(=O)NCC[C@H](CO)NC(=O)CCCC(=O)O
InChIInChI=1S/C25H50N6O6/c1-2-3-4-5-6-7-9-19(26)16-28-14-13-21(27)25(37)30-17-23(34)29-15-12-20(18-32)31-22(33)10-8-11-24(35)36/h19-21,28,32H,2-18,26-27H2,1H3,(H,29,34)(H,30,37)(H,31,33)(H,35,36)/t19-,20+,21?/m0/s1
InChIKeyIAXYWMJBWYHSQN-MCOCGALXSA-N
XLogP-0.27
TPSA208.90 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 5-0.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[(2R)-4-[[(Z,2R,4E)-2-[[2-amino-4-(hexylamino)butanoyl]amino]-4-ethylideneoct-6-enoyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid;ethane;methanimine;propane
CID 144887229
acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine
CID 144887148
N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide
CID 159397437
N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide
CID 57043708
N-[(2R)-1-hydroxyicosan-2-yl]-12-oxotricosanamide
CID 54249823
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide
CID 57005666
N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide
CID 54427121
4-(2-aminohexanoylamino)butanoic acid
CID 61157473
N-(1,3-dihydroxypropan-2-yl)tridecanamide
CID 87498301
4-amino-5-[[1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59935089
7-[[(2R)-2-aminopentanoyl]amino]heptanoic acid
CID 103869350

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid (CID 144887132) is 5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid is CCCCCCCC[C@H](N)CNCCC(N)C(=O)NCC(=O)NCC[C@H](CO)NC(=O)CCCC(=O)O.
What is the InChIKey of 5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is IAXYWMJBWYHSQN-MCOCGALXSA-N. The full InChI is InChI=1S/C25H50N6O6/c1-2-3-4-5-6-7-9-19(26)16-28-14-13-21(27)25(37)30-17-23(34)29-15-12-20(18-32)31-22(33)10-8-11-24(35)36/h19-21,28,32H,2-18,26-27H2,1H3,(H,29,34)(H,30,37)(H,31,33)(H,35,36)/t19-,20+,21?/m0/s1.
What are the key properties of 5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid?
5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 530.71 g/mol, XLogP of -0.27, 24 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 144887132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).