benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate

C28H47N7O5 — CID 58987158

IUPACbenzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
SMILESCCNC(=O)CN1CCN(CC(=O)NCC)CCN(C(=O)OCc2ccccc2)CCN(CC(=O)NCC)CC1
InChIInChI=1S/C28H47N7O5/c1-4-29-25(36)20-32-12-14-33(21-26(37)30-5-2)16-18-35(28(39)40-23-24-10-8-7-9-11-24)19-17-34(15-13-32)22-27(38)31-6-3/h7-11H,4-6,12-23H2,1-3H3,(H,29,36)(H,30,37)(H,31,38)
InChIKeyUEOUMPNOPSJQQU-UHFFFAOYSA-N
MW561.73 g/mol
LogP-0.05
Rot. Bonds11

About benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate

benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate (PubChem CID 58987158) has the molecular formula C28H47N7O5 and a molecular weight of 561.73 g/mol. Its IUPAC name is benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
PubChem CID58987158
Molecular FormulaC28H47N7O5
Molecular Weight561.73 g/mol
Exact Mass561.36
IUPAC Namebenzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
SMILESCCNC(=O)CN1CCN(CC(=O)NCC)CCN(C(=O)OCc2ccccc2)CCN(CC(=O)NCC)CC1
InChIInChI=1S/C28H47N7O5/c1-4-29-25(36)20-32-12-14-33(21-26(37)30-5-2)16-18-35(28(39)40-23-24-10-8-7-9-11-24)19-17-34(15-13-32)22-27(38)31-6-3/h7-11H,4-6,12-23H2,1-3H3,(H,29,36)(H,30,37)(H,31,38)
InChIKeyUEOUMPNOPSJQQU-UHFFFAOYSA-N
XLogP-0.05
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate?
The IUPAC name of benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate (CID 58987158) is benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate.
What is the SMILES notation for benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate?
The canonical SMILES for benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate is CCNC(=O)CN1CCN(CC(=O)NCC)CCN(C(=O)OCc2ccccc2)CCN(CC(=O)NCC)CC1.
What is the InChIKey of benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate?
The InChIKey is UEOUMPNOPSJQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N7O5/c1-4-29-25(36)20-32-12-14-33(21-26(37)30-5-2)16-18-35(28(39)40-23-24-10-8-7-9-11-24)19-17-34(15-13-32)22-27(38)31-6-3/h7-11H,4-6,12-23H2,1-3H3,(H,29,36)(H,30,37)(H,31,38).
What are the key properties of benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate?
benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate has a molecular weight of 561.73 g/mol, XLogP of -0.05, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate is sourced from PubChem (CID 58987158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).