azane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate

C16H26N6O8 — CID 91062636

IUPACazane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate
SMILESCC(=O)CNC(=O)C1CC(=O)NCN(C(=O)COC(C)=O)CC(=O)NCC(=O)N1.N
InChIInChI=1S/C16H23N5O8.H3N/c1-9(22)4-18-16(28)11-3-12(24)19-8-21(15(27)7-29-10(2)23)6-14(26)17-5-13(25)20-11;/h11H,3-8H2,1-2H3,(H,17,26)(H,18,28)(H,19,24)(H,20,25);1H3
InChIKeyUEUVIHQCJQYJGJ-UHFFFAOYSA-N
MW430.42 g/mol
LogP-3.68
Rot. Bonds5

About azane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate

azane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate (PubChem CID 91062636) has the molecular formula C16H26N6O8 and a molecular weight of 430.42 g/mol. Its IUPAC name is azane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate.

Molecular Properties

Compound Nameazane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate
PubChem CID91062636
Molecular FormulaC16H26N6O8
Molecular Weight430.42 g/mol
Exact Mass430.18
IUPAC Nameazane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate
SMILESCC(=O)CNC(=O)C1CC(=O)NCN(C(=O)COC(C)=O)CC(=O)NCC(=O)N1.N
InChIInChI=1S/C16H23N5O8.H3N/c1-9(22)4-18-16(28)11-3-12(24)19-8-21(15(27)7-29-10(2)23)6-14(26)17-5-13(25)20-11;/h11H,3-8H2,1-2H3,(H,17,26)(H,18,28)(H,19,24)(H,20,25);1H3
InChIKeyUEUVIHQCJQYJGJ-UHFFFAOYSA-N
XLogP-3.68
TPSA215.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 5-3.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of azane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate?
The IUPAC name of azane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate (CID 91062636) is azane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate.
What is the SMILES notation for azane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate?
The canonical SMILES for azane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate is CC(=O)CNC(=O)C1CC(=O)NCN(C(=O)COC(C)=O)CC(=O)NCC(=O)N1.N.
What is the InChIKey of azane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate?
The InChIKey is UEUVIHQCJQYJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O8.H3N/c1-9(22)4-18-16(28)11-3-12(24)19-8-21(15(27)7-29-10(2)23)6-14(26)17-5-13(25)20-11;/h11H,3-8H2,1-2H3,(H,17,26)(H,18,28)(H,19,24)(H,20,25);1H3.
What are the key properties of azane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate?
azane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate has a molecular weight of 430.42 g/mol, XLogP of -3.68, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[2-oxo-2-[5,8,12-trioxo-10-(2-oxopropylcarbamoyl)-1,3,6,9-tetrazacyclododec-3-yl]ethyl] acetate is sourced from PubChem (CID 91062636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).