[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate

C36H69N7O10 — CID 175919749

IUPAC[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)ON[C@@H](CC(N)=O)C(=O)ON[C@H](C(=O)ON[C@H](C(=O)ON[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C
InChIInChI=1S/C36H69N7O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(45)50-41-28(24-29(38)44)34(47)51-42-32(26(4)5)36(49)53-43-31(25(2)3)35(48)52-40-27(33(39)46)21-19-20-23-37/h25-28,31-32,40-43H,6-24,37H2,1-5H3,(H2,38,44)(H2,39,46)/t27-,28-,31-,32-/m0/s1
InChIKeyLWNYTYFEGWWFKR-KOUWNTBJSA-N
MW759.99 g/mol
LogP2.93
Rot. Bonds34

About [[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate

[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate (PubChem CID 175919749) has the molecular formula C36H69N7O10 and a molecular weight of 759.99 g/mol. Its IUPAC name is [[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate.

Molecular Properties

Compound Name[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate
PubChem CID175919749
Molecular FormulaC36H69N7O10
Molecular Weight759.99 g/mol
Exact Mass759.51
IUPAC Name[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)ON[C@@H](CC(N)=O)C(=O)ON[C@H](C(=O)ON[C@H](C(=O)ON[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C
InChIInChI=1S/C36H69N7O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(45)50-41-28(24-29(38)44)34(47)51-42-32(26(4)5)36(49)53-43-31(25(2)3)35(48)52-40-27(33(39)46)21-19-20-23-37/h25-28,31-32,40-43H,6-24,37H2,1-5H3,(H2,38,44)(H2,39,46)/t27-,28-,31-,32-/m0/s1
InChIKeyLWNYTYFEGWWFKR-KOUWNTBJSA-N
XLogP2.93
TPSA265.52 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.99
LogP ≤ 52.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate?
The IUPAC name of [[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate (CID 175919749) is [[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate.
What is the SMILES notation for [[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate?
The canonical SMILES for [[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate is CCCCCCCCCCCCCCCC(=O)ON[C@@H](CC(N)=O)C(=O)ON[C@H](C(=O)ON[C@H](C(=O)ON[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C.
What is the InChIKey of [[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate?
The InChIKey is LWNYTYFEGWWFKR-KOUWNTBJSA-N. The full InChI is InChI=1S/C36H69N7O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(45)50-41-28(24-29(38)44)34(47)51-42-32(26(4)5)36(49)53-43-31(25(2)3)35(48)52-40-27(33(39)46)21-19-20-23-37/h25-28,31-32,40-43H,6-24,37H2,1-5H3,(H2,38,44)(H2,39,46)/t27-,28-,31-,32-/m0/s1.
What are the key properties of [[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate?
[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate has a molecular weight of 759.99 g/mol, XLogP of 2.93, 34 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-3-methyl-1-oxobutan-2-yl]amino]oxy-1,4-dioxobutan-2-yl]amino] hexadecanoate is sourced from PubChem (CID 175919749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).