methyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate

C43H78N6O6 — CID 121306065

IUPACmethyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(CCCC2CCN(CCC(=O)NCCCNC(=O)CCN3CCC(CCCC4CCN(CCC(=O)OC)CC4)CC3)CC2)CC1
InChIInChI=1S/C43H78N6O6/c1-54-42(52)20-34-48-28-14-38(15-29-48)8-3-6-36-10-24-46(25-11-36)32-18-40(50)44-22-5-23-45-41(51)19-33-47-26-12-37(13-27-47)7-4-9-39-16-30-49(31-17-39)35-21-43(53)55-2/h36-39H,3-35H2,1-2H3,(H,44,50)(H,45,51)
InChIKeyKVBMBJWEYVJGMP-UHFFFAOYSA-N
MW775.13 g/mol
LogP4.70
Rot. Bonds24

About methyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate

methyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate (PubChem CID 121306065) has the molecular formula C43H78N6O6 and a molecular weight of 775.13 g/mol. Its IUPAC name is methyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate
PubChem CID121306065
Molecular FormulaC43H78N6O6
Molecular Weight775.13 g/mol
Exact Mass774.60
IUPAC Namemethyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(CCCC2CCN(CCC(=O)NCCCNC(=O)CCN3CCC(CCCC4CCN(CCC(=O)OC)CC4)CC3)CC2)CC1
InChIInChI=1S/C43H78N6O6/c1-54-42(52)20-34-48-28-14-38(15-29-48)8-3-6-36-10-24-46(25-11-36)32-18-40(50)44-22-5-23-45-41(51)19-33-47-26-12-37(13-27-47)7-4-9-39-16-30-49(31-17-39)35-21-43(53)55-2/h36-39H,3-35H2,1-2H3,(H,44,50)(H,45,51)
InChIKeyKVBMBJWEYVJGMP-UHFFFAOYSA-N
XLogP4.70
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500775.13
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate (CID 121306065) is methyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate is COC(=O)CCN1CCC(CCCC2CCN(CCC(=O)NCCCNC(=O)CCN3CCC(CCCC4CCN(CCC(=O)OC)CC4)CC3)CC2)CC1.
What is the InChIKey of methyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate?
The InChIKey is KVBMBJWEYVJGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78N6O6/c1-54-42(52)20-34-48-28-14-38(15-29-48)8-3-6-36-10-24-46(25-11-36)32-18-40(50)44-22-5-23-45-41(51)19-33-47-26-12-37(13-27-47)7-4-9-39-16-30-49(31-17-39)35-21-43(53)55-2/h36-39H,3-35H2,1-2H3,(H,44,50)(H,45,51).
What are the key properties of methyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate?
methyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate has a molecular weight of 775.13 g/mol, XLogP of 4.70, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 121306065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).