[3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate

C25H45N5O10 — CID 121432210

IUPAC[3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate
SMILESCCC(OC(C)C(=O)C(C)NCC(=O)NC(COC(=O)CNC)(COC(=O)CNC)COC(=O)CNC)C(C)=O
InChIInChI=1S/C25H45N5O10/c1-8-19(17(3)31)40-18(4)24(36)16(2)29-9-20(32)30-25(13-37-21(33)10-26-5,14-38-22(34)11-27-6)15-39-23(35)12-28-7/h16,18-19,26-29H,8-15H2,1-7H3,(H,30,32)
InChIKeyCCOZPQBZFHRMNU-UHFFFAOYSA-N
MW575.66 g/mol
LogP-2.55
Rot. Bonds22

About [3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate

[3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate (PubChem CID 121432210) has the molecular formula C25H45N5O10 and a molecular weight of 575.66 g/mol. Its IUPAC name is [3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate.

Molecular Properties

Compound Name[3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate
PubChem CID121432210
Molecular FormulaC25H45N5O10
Molecular Weight575.66 g/mol
Exact Mass575.32
IUPAC Name[3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate
SMILESCCC(OC(C)C(=O)C(C)NCC(=O)NC(COC(=O)CNC)(COC(=O)CNC)COC(=O)CNC)C(C)=O
InChIInChI=1S/C25H45N5O10/c1-8-19(17(3)31)40-18(4)24(36)16(2)29-9-20(32)30-25(13-37-21(33)10-26-5,14-38-22(34)11-27-6)15-39-23(35)12-28-7/h16,18-19,26-29H,8-15H2,1-7H3,(H,30,32)
InChIKeyCCOZPQBZFHRMNU-UHFFFAOYSA-N
XLogP-2.55
TPSA199.49 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 5-2.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate?
The IUPAC name of [3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate (CID 121432210) is [3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate.
What is the SMILES notation for [3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate?
The canonical SMILES for [3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate is CCC(OC(C)C(=O)C(C)NCC(=O)NC(COC(=O)CNC)(COC(=O)CNC)COC(=O)CNC)C(C)=O.
What is the InChIKey of [3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate?
The InChIKey is CCOZPQBZFHRMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N5O10/c1-8-19(17(3)31)40-18(4)24(36)16(2)29-9-20(32)30-25(13-37-21(33)10-26-5,14-38-22(34)11-27-6)15-39-23(35)12-28-7/h16,18-19,26-29H,8-15H2,1-7H3,(H,30,32).
What are the key properties of [3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate?
[3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate has a molecular weight of 575.66 g/mol, XLogP of -2.55, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(methylamino)acetyl]oxy-2-[[2-(methylamino)acetyl]oxymethyl]-2-[[2-[[3-oxo-4-(2-oxopentan-3-yloxy)pentan-2-yl]amino]acetyl]amino]propyl] 2-(methylamino)acetate is sourced from PubChem (CID 121432210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).