1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid

C25H49F3N10O5 — CID 44613835

IUPAC1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid
SMILESCC(NC(=O)NC(C)C(=O)N1CCNCCNCCNCC1)C(=O)N1CCNCCNCCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H48N10O3.C2HF3O2/c1-19(21(34)32-15-11-26-7-3-24-4-8-27-12-16-32)30-23(36)31-20(2)22(35)33-17-13-28-9-5-25-6-10-29-14-18-33;3-2(4,5)1(6)7/h19-20,24-29H,3-18H2,1-2H3,(H2,30,31,36);(H,6,7)
InChIKeyGFGAZQKIJZTKHQ-UHFFFAOYSA-N
MW626.73 g/mol
LogP-3.08
Rot. Bonds4

About 1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid

1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44613835) has the molecular formula C25H49F3N10O5 and a molecular weight of 626.73 g/mol. Its IUPAC name is 1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID44613835
Molecular FormulaC25H49F3N10O5
Molecular Weight626.73 g/mol
Exact Mass626.38
IUPAC Name1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid
SMILESCC(NC(=O)NC(C)C(=O)N1CCNCCNCCNCC1)C(=O)N1CCNCCNCCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H48N10O3.C2HF3O2/c1-19(21(34)32-15-11-26-7-3-24-4-8-27-12-16-32)30-23(36)31-20(2)22(35)33-17-13-28-9-5-25-6-10-29-14-18-33;3-2(4,5)1(6)7/h19-20,24-29H,3-18H2,1-2H3,(H2,30,31,36);(H,6,7)
InChIKeyGFGAZQKIJZTKHQ-UHFFFAOYSA-N
XLogP-3.08
TPSA191.23 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.73
LogP ≤ 5-3.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid (CID 44613835) is 1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid is CC(NC(=O)NC(C)C(=O)N1CCNCCNCCNCC1)C(=O)N1CCNCCNCCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is GFGAZQKIJZTKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N10O3.C2HF3O2/c1-19(21(34)32-15-11-26-7-3-24-4-8-27-12-16-32)30-23(36)31-20(2)22(35)33-17-13-28-9-5-25-6-10-29-14-18-33;3-2(4,5)1(6)7/h19-20,24-29H,3-18H2,1-2H3,(H2,30,31,36);(H,6,7).
What are the key properties of 1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid?
1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 626.73 g/mol, XLogP of -3.08, 4 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44613835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).