2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

C28H49N4O8-3 — CID 23528355

IUPAC2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
SMILESCCCC(C(=O)[O-])N1CCN(C(CCC)C(=O)[O-])CCN(C(CCC)C(=O)O)CCN(C(CCC)C(=O)[O-])CC1
InChIInChI=1S/C28H52N4O8/c1-5-9-21(25(33)34)29-13-15-30(22(10-6-2)26(35)36)17-19-32(24(12-8-4)28(39)40)20-18-31(16-14-29)23(11-7-3)27(37)38/h21-24H,5-20H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)/p-3
InChIKeyDCWCMIKFQGDRMZ-UHFFFAOYSA-K
MW569.72 g/mol
LogP-1.78
Rot. Bonds16

About 2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (PubChem CID 23528355) has the molecular formula C28H49N4O8-3 and a molecular weight of 569.72 g/mol. Its IUPAC name is 2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.

Molecular Properties

Compound Name2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
PubChem CID23528355
Molecular FormulaC28H49N4O8-3
Molecular Weight569.72 g/mol
Exact Mass569.36
IUPAC Name2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
SMILESCCCC(C(=O)[O-])N1CCN(C(CCC)C(=O)[O-])CCN(C(CCC)C(=O)O)CCN(C(CCC)C(=O)[O-])CC1
InChIInChI=1S/C28H52N4O8/c1-5-9-21(25(33)34)29-13-15-30(22(10-6-2)26(35)36)17-19-32(24(12-8-4)28(39)40)20-18-31(16-14-29)23(11-7-3)27(37)38/h21-24H,5-20H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)/p-3
InChIKeyDCWCMIKFQGDRMZ-UHFFFAOYSA-K
XLogP-1.78
TPSA170.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.72
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?
The IUPAC name of 2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (CID 23528355) is 2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.
What is the SMILES notation for 2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?
The canonical SMILES for 2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is CCCC(C(=O)[O-])N1CCN(C(CCC)C(=O)[O-])CCN(C(CCC)C(=O)O)CCN(C(CCC)C(=O)[O-])CC1.
What is the InChIKey of 2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?
The InChIKey is DCWCMIKFQGDRMZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H52N4O8/c1-5-9-21(25(33)34)29-13-15-30(22(10-6-2)26(35)36)17-19-32(24(12-8-4)28(39)40)20-18-31(16-14-29)23(11-7-3)27(37)38/h21-24H,5-20H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)/p-3.
What are the key properties of 2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?
2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate has a molecular weight of 569.72 g/mol, XLogP of -1.78, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is sourced from PubChem (CID 23528355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).