2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid

C33H59N3O12 — CID 22660450

IUPAC2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid
SMILESCC(C)(C)OC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(CCC(=O)O)C(=O)O)CC(=O)OC(C)(C)C
InChIInChI=1S/C33H59N3O12/c1-30(2,3)45-25(39)19-34(20-26(40)46-31(4,5)6)15-17-36(23(29(43)44)13-14-24(37)38)18-16-35(21-27(41)47-32(7,8)9)22-28(42)48-33(10,11)12/h23H,13-22H2,1-12H3,(H,37,38)(H,43,44)
InChIKeyVOSRHHIVHAWHCE-UHFFFAOYSA-N
MW689.84 g/mol
LogP2.58
Rot. Bonds19

About 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid

2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid (PubChem CID 22660450) has the molecular formula C33H59N3O12 and a molecular weight of 689.84 g/mol. Its IUPAC name is 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid
PubChem CID22660450
Molecular FormulaC33H59N3O12
Molecular Weight689.84 g/mol
Exact Mass689.41
IUPAC Name2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid
SMILESCC(C)(C)OC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(CCC(=O)O)C(=O)O)CC(=O)OC(C)(C)C
InChIInChI=1S/C33H59N3O12/c1-30(2,3)45-25(39)19-34(20-26(40)46-31(4,5)6)15-17-36(23(29(43)44)13-14-24(37)38)18-16-35(21-27(41)47-32(7,8)9)22-28(42)48-33(10,11)12/h23H,13-22H2,1-12H3,(H,37,38)(H,43,44)
InChIKeyVOSRHHIVHAWHCE-UHFFFAOYSA-N
XLogP2.58
TPSA189.52 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid?
The IUPAC name of 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid (CID 22660450) is 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid?
The canonical SMILES for 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid is CC(C)(C)OC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(CCC(=O)O)C(=O)O)CC(=O)OC(C)(C)C.
What is the InChIKey of 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid?
The InChIKey is VOSRHHIVHAWHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N3O12/c1-30(2,3)45-25(39)19-34(20-26(40)46-31(4,5)6)15-17-36(23(29(43)44)13-14-24(37)38)18-16-35(21-27(41)47-32(7,8)9)22-28(42)48-33(10,11)12/h23H,13-22H2,1-12H3,(H,37,38)(H,43,44).
What are the key properties of 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid?
2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid has a molecular weight of 689.84 g/mol, XLogP of 2.58, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pentanedioic acid is sourced from PubChem (CID 22660450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).