N-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide

C23H40N6O4S — CID 110199991

IUPACN-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)CCNC(=O)CC2)c1
InChIInChI=1S/C23H40N6O4S/c1-27-18-22(26-19-27)34(32,33)29-16-6-8-20(9-12-24-21(30)10-17-29)23(31)25-11-7-15-28-13-4-2-3-5-14-28/h18-20H,2-17H2,1H3,(H,24,30)(H,25,31)
InChIKeyMZOODOZKQWJOQH-UHFFFAOYSA-N
MW496.68 g/mol
LogP1.10
Rot. Bonds7

About N-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide

N-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199991) has the molecular formula C23H40N6O4S and a molecular weight of 496.68 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199991
Molecular FormulaC23H40N6O4S
Molecular Weight496.68 g/mol
Exact Mass496.28
IUPAC NameN-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)CCNC(=O)CC2)c1
InChIInChI=1S/C23H40N6O4S/c1-27-18-22(26-19-27)34(32,33)29-16-6-8-20(9-12-24-21(30)10-17-29)23(31)25-11-7-15-28-13-4-2-3-5-14-28/h18-20H,2-17H2,1H3,(H,24,30)(H,25,31)
InChIKeyMZOODOZKQWJOQH-UHFFFAOYSA-N
XLogP1.10
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110199991) is N-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide is Cn1cnc(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)CCNC(=O)CC2)c1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is MZOODOZKQWJOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O4S/c1-27-18-22(26-19-27)34(32,33)29-16-6-8-20(9-12-24-21(30)10-17-29)23(31)25-11-7-15-28-13-4-2-3-5-14-28/h18-20H,2-17H2,1H3,(H,24,30)(H,25,31).
What are the key properties of N-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
N-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).