5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide

C37H65N11O8 — CID 146618357

IUPAC5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide
SMILESCOCCCCC(=O)NCCCNC(=O)CCNc1nc(NCCC(=O)NCCCNC(=O)CCCCOC)nc(N2CCN(C(=O)CCCC(C)=O)CC2)n1
InChIInChI=1S/C37H65N11O8/c1-29(49)11-8-14-34(54)47-23-25-48(26-24-47)37-45-35(42-21-15-32(52)40-19-9-17-38-30(50)12-4-6-27-55-2)44-36(46-37)43-22-16-33(53)41-20-10-18-39-31(51)13-5-7-28-56-3/h4-28H2,1-3H3,(H,38,50)(H,39,51)(H,40,52)(H,41,53)(H2,42,43,44,45,46)
InChIKeyLGACRKIOGOJEAX-UHFFFAOYSA-N
MW792.00 g/mol
LogP0.76
Rot. Bonds31

About 5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide

5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide (PubChem CID 146618357) has the molecular formula C37H65N11O8 and a molecular weight of 792.00 g/mol. Its IUPAC name is 5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide.

Molecular Properties

Compound Name5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide
PubChem CID146618357
Molecular FormulaC37H65N11O8
Molecular Weight792.00 g/mol
Exact Mass791.50
IUPAC Name5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide
SMILESCOCCCCC(=O)NCCCNC(=O)CCNc1nc(NCCC(=O)NCCCNC(=O)CCCCOC)nc(N2CCN(C(=O)CCCC(C)=O)CC2)n1
InChIInChI=1S/C37H65N11O8/c1-29(49)11-8-14-34(54)47-23-25-48(26-24-47)37-45-35(42-21-15-32(52)40-19-9-17-38-30(50)12-4-6-27-55-2)44-36(46-37)43-22-16-33(53)41-20-10-18-39-31(51)13-5-7-28-56-3/h4-28H2,1-3H3,(H,38,50)(H,39,51)(H,40,52)(H,41,53)(H2,42,43,44,45,46)
InChIKeyLGACRKIOGOJEAX-UHFFFAOYSA-N
XLogP0.76
TPSA238.21 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.00
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide?
The IUPAC name of 5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide (CID 146618357) is 5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide.
What is the SMILES notation for 5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide?
The canonical SMILES for 5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide is COCCCCC(=O)NCCCNC(=O)CCNc1nc(NCCC(=O)NCCCNC(=O)CCCCOC)nc(N2CCN(C(=O)CCCC(C)=O)CC2)n1.
What is the InChIKey of 5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide?
The InChIKey is LGACRKIOGOJEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H65N11O8/c1-29(49)11-8-14-34(54)47-23-25-48(26-24-47)37-45-35(42-21-15-32(52)40-19-9-17-38-30(50)12-4-6-27-55-2)44-36(46-37)43-22-16-33(53)41-20-10-18-39-31(51)13-5-7-28-56-3/h4-28H2,1-3H3,(H,38,50)(H,39,51)(H,40,52)(H,41,53)(H2,42,43,44,45,46).
What are the key properties of 5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide?
5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide has a molecular weight of 792.00 g/mol, XLogP of 0.76, 31 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[3-[3-[[4-[[3-[3-(5-methoxypentanoylamino)propylamino]-3-oxopropyl]amino]-6-[4-(5-oxohexanoyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]pentanamide is sourced from PubChem (CID 146618357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).