2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid

C26H50N4O6 — CID 67200360

IUPAC2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1CCNCCN(C(C(=O)O)C(C)(C)C)CCN(C(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C26H50N4O6/c1-24(2,3)18(21(31)32)28-12-10-27-11-13-29(19(22(33)34)25(4,5)6)15-17-30(16-14-28)20(23(35)36)26(7,8)9/h18-20,27H,10-17H2,1-9H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyJFPNVRBXZDJBIR-UHFFFAOYSA-N
MW514.71 g/mol
LogP1.99
Rot. Bonds6

About 2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid

2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 67200360) has the molecular formula C26H50N4O6 and a molecular weight of 514.71 g/mol. Its IUPAC name is 2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid
PubChem CID67200360
Molecular FormulaC26H50N4O6
Molecular Weight514.71 g/mol
Exact Mass514.37
IUPAC Name2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1CCNCCN(C(C(=O)O)C(C)(C)C)CCN(C(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C26H50N4O6/c1-24(2,3)18(21(31)32)28-12-10-27-11-13-29(19(22(33)34)25(4,5)6)15-17-30(16-14-28)20(23(35)36)26(7,8)9/h18-20,27H,10-17H2,1-9H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyJFPNVRBXZDJBIR-UHFFFAOYSA-N
XLogP1.99
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid (CID 67200360) is 2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N1CCNCCN(C(C(=O)O)C(C)(C)C)CCN(C(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of 2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is JFPNVRBXZDJBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4O6/c1-24(2,3)18(21(31)32)28-12-10-27-11-13-29(19(22(33)34)25(4,5)6)15-17-30(16-14-28)20(23(35)36)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(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid?
2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 514.71 g/mol, XLogP of 1.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67200360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).