N-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide

C39H71N11O6 — CID 59344598

IUPACN-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide
SMILESCCCCCCC(=O)NC1CC2CNC(=O)N3CC(NC(=O)CCCCCNC)CC3CNC(=O)N3CC(NC(=O)CCCCCNC)CC3CNC(=O)N2C1
InChIInChI=1S/C39H71N11O6/c1-4-5-6-9-14-34(51)45-28-19-31-22-42-38(55)49-26-30(47-36(53)16-11-8-13-18-41-3)21-33(49)24-44-39(56)50-27-29(46-35(52)15-10-7-12-17-40-2)20-32(50)23-43-37(54)48(31)25-28/h28-33,40-41H,4-27H2,1-3H3,(H,42,55)(H,43,54)(H,44,56)(H,45,51)(H,46,52)(H,47,53)
InChIKeyCMUNEDJEAARKGX-UHFFFAOYSA-N
MW790.07 g/mol
LogP1.34
Rot. Bonds20

About N-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide

N-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide (PubChem CID 59344598) has the molecular formula C39H71N11O6 and a molecular weight of 790.07 g/mol. Its IUPAC name is N-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide.

Molecular Properties

Compound NameN-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide
PubChem CID59344598
Molecular FormulaC39H71N11O6
Molecular Weight790.07 g/mol
Exact Mass789.56
IUPAC NameN-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide
SMILESCCCCCCC(=O)NC1CC2CNC(=O)N3CC(NC(=O)CCCCCNC)CC3CNC(=O)N3CC(NC(=O)CCCCCNC)CC3CNC(=O)N2C1
InChIInChI=1S/C39H71N11O6/c1-4-5-6-9-14-34(51)45-28-19-31-22-42-38(55)49-26-30(47-36(53)16-11-8-13-18-41-3)21-33(49)24-44-39(56)50-27-29(46-35(52)15-10-7-12-17-40-2)20-32(50)23-43-37(54)48(31)25-28/h28-33,40-41H,4-27H2,1-3H3,(H,42,55)(H,43,54)(H,44,56)(H,45,51)(H,46,52)(H,47,53)
InChIKeyCMUNEDJEAARKGX-UHFFFAOYSA-N
XLogP1.34
TPSA208.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.07
LogP ≤ 51.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide?
The IUPAC name of N-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide (CID 59344598) is N-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide.
What is the SMILES notation for N-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide?
The canonical SMILES for N-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide is CCCCCCC(=O)NC1CC2CNC(=O)N3CC(NC(=O)CCCCCNC)CC3CNC(=O)N3CC(NC(=O)CCCCCNC)CC3CNC(=O)N2C1.
What is the InChIKey of N-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide?
The InChIKey is CMUNEDJEAARKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71N11O6/c1-4-5-6-9-14-34(51)45-28-19-31-22-42-38(55)49-26-30(47-36(53)16-11-8-13-18-41-3)21-33(49)24-44-39(56)50-27-29(46-35(52)15-10-7-12-17-40-2)20-32(50)23-43-37(54)48(31)25-28/h28-33,40-41H,4-27H2,1-3H3,(H,42,55)(H,43,54)(H,44,56)(H,45,51)(H,46,52)(H,47,53).
What are the key properties of N-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide?
N-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide has a molecular weight of 790.07 g/mol, XLogP of 1.34, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[15,23-bis[6-(methylamino)hexanoylamino]-2,10,18-trioxo-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosan-7-yl]heptanamide is sourced from PubChem (CID 59344598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).