2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H50N4O9 — CID 18795306

IUPAC2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(C)(C)OC(C(=O)O)N1CCNCCN(C(OC(C)(C)C)C(=O)O)CCN(C(OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C26H50N4O9/c1-24(2,3)37-18(21(31)32)28-12-10-27-11-13-29(19(22(33)34)38-25(4,5)6)15-17-30(16-14-28)20(23(35)36)39-26(7,8)9/h18-20,27H,10-17H2,1-9H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyUGJFWWITDKCDMP-UHFFFAOYSA-N
MW562.71 g/mol
LogP1.17
Rot. Bonds9

About 2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 18795306) has the molecular formula C26H50N4O9 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID18795306
Molecular FormulaC26H50N4O9
Molecular Weight562.71 g/mol
Exact Mass562.36
IUPAC Name2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(C)(C)OC(C(=O)O)N1CCNCCN(C(OC(C)(C)C)C(=O)O)CCN(C(OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C26H50N4O9/c1-24(2,3)37-18(21(31)32)28-12-10-27-11-13-29(19(22(33)34)38-25(4,5)6)15-17-30(16-14-28)20(23(35)36)39-26(7,8)9/h18-20,27H,10-17H2,1-9H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyUGJFWWITDKCDMP-UHFFFAOYSA-N
XLogP1.17
TPSA161.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 18795306) is 2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(C)(C)OC(C(=O)O)N1CCNCCN(C(OC(C)(C)C)C(=O)O)CCN(C(OC(C)(C)C)C(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UGJFWWITDKCDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4O9/c1-24(2,3)37-18(21(31)32)28-12-10-27-11-13-29(19(22(33)34)38-25(4,5)6)15-17-30(16-14-28)20(23(35)36)39-26(7,8)9/h18-20,27H,10-17H2,1-9H3,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 562.71 g/mol, XLogP of 1.17, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 18795306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).