N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide

C22H31N7O7 — CID 58734974

IUPACN-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide
SMILESO=C(CCCN1C(=O)C=CC1=O)[15NH][13CH2][13C](=O)N[13CH2][13C](=O)N1CCN(C(=O)C(=O)[15N]2[13CH2][13CH2][15NH][13CH2][13CH2]2)CC1
InChIInChI=1S/C22H31N7O7/c30-16(2-1-7-29-18(32)3-4-19(29)33)24-14-17(31)25-15-20(34)26-10-12-28(13-11-26)22(36)21(35)27-8-5-23-6-9-27/h3-4,23H,1-2,5-15H2,(H,24,30)(H,25,31)/i5+1,6+1,8+1,9+1,14+1,15+1,17+1,20+1,23+1,24+1,27+1
InChIKeyMZDDDFMZQCSPRZ-MFJGKTENSA-N
MW516.45 g/mol
LogP-3.97
Rot. Bonds8

About N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide

N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide (PubChem CID 58734974) has the molecular formula C22H31N7O7 and a molecular weight of 516.45 g/mol. Its IUPAC name is N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide.

Molecular Properties

Compound NameN-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide
PubChem CID58734974
Molecular FormulaC22H31N7O7
Molecular Weight516.45 g/mol
Exact Mass516.25
IUPAC NameN-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide
SMILESO=C(CCCN1C(=O)C=CC1=O)[15NH][13CH2][13C](=O)N[13CH2][13C](=O)N1CCN(C(=O)C(=O)[15N]2[13CH2][13CH2][15NH][13CH2][13CH2]2)CC1
InChIInChI=1S/C22H31N7O7/c30-16(2-1-7-29-18(32)3-4-19(29)33)24-14-17(31)25-15-20(34)26-10-12-28(13-11-26)22(36)21(35)27-8-5-23-6-9-27/h3-4,23H,1-2,5-15H2,(H,24,30)(H,25,31)/i5+1,6+1,8+1,9+1,14+1,15+1,17+1,20+1,23+1,24+1,27+1
InChIKeyMZDDDFMZQCSPRZ-MFJGKTENSA-N
XLogP-3.97
TPSA168.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 5-3.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide?
The IUPAC name of N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide (CID 58734974) is N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide.
What is the SMILES notation for N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide?
The canonical SMILES for N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide is O=C(CCCN1C(=O)C=CC1=O)[15NH][13CH2][13C](=O)N[13CH2][13C](=O)N1CCN(C(=O)C(=O)[15N]2[13CH2][13CH2][15NH][13CH2][13CH2]2)CC1.
What is the InChIKey of N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide?
The InChIKey is MZDDDFMZQCSPRZ-MFJGKTENSA-N. The full InChI is InChI=1S/C22H31N7O7/c30-16(2-1-7-29-18(32)3-4-19(29)33)24-14-17(31)25-15-20(34)26-10-12-28(13-11-26)22(36)21(35)27-8-5-23-6-9-27/h3-4,23H,1-2,5-15H2,(H,24,30)(H,25,31)/i5+1,6+1,8+1,9+1,14+1,15+1,17+1,20+1,23+1,24+1,27+1.
What are the key properties of N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide?
N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide has a molecular weight of 516.45 g/mol, XLogP of -3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide is sourced from PubChem (CID 58734974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).