[1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate

C37H68N6O6 — CID 163149881

IUPAC[1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate
SMILESCCCCCC(O)CC(CCC1CC(CN2CC(CCN=C(N)N)(CC3CCNC(N)C3)CC2=O)C(O)C(OC2CCCC2)C1)OC(C)=O
InChIInChI=1S/C37H68N6O6/c1-3-4-5-8-29(45)20-31(48-25(2)44)12-11-26-17-28(35(47)32(18-26)49-30-9-6-7-10-30)23-43-24-37(22-34(43)46,14-16-42-36(39)40)21-27-13-15-41-33(38)19-27/h26-33,35,41,45,47H,3-24,38H2,1-2H3,(H4,39,40,42)
InChIKeyIUKGYIDSIGJMQG-UHFFFAOYSA-N
MW692.99 g/mol
LogP3.30
Rot. Bonds19

About [1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate

[1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate (PubChem CID 163149881) has the molecular formula C37H68N6O6 and a molecular weight of 692.99 g/mol. Its IUPAC name is [1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate.

Molecular Properties

Compound Name[1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate
PubChem CID163149881
Molecular FormulaC37H68N6O6
Molecular Weight692.99 g/mol
Exact Mass692.52
IUPAC Name[1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate
SMILESCCCCCC(O)CC(CCC1CC(CN2CC(CCN=C(N)N)(CC3CCNC(N)C3)CC2=O)C(O)C(OC2CCCC2)C1)OC(C)=O
InChIInChI=1S/C37H68N6O6/c1-3-4-5-8-29(45)20-31(48-25(2)44)12-11-26-17-28(35(47)32(18-26)49-30-9-6-7-10-30)23-43-24-37(22-34(43)46,14-16-42-36(39)40)21-27-13-15-41-33(38)19-27/h26-33,35,41,45,47H,3-24,38H2,1-2H3,(H4,39,40,42)
InChIKeyIUKGYIDSIGJMQG-UHFFFAOYSA-N
XLogP3.30
TPSA198.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.99
LogP ≤ 53.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate?
The IUPAC name of [1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate (CID 163149881) is [1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate.
What is the SMILES notation for [1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate?
The canonical SMILES for [1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate is CCCCCC(O)CC(CCC1CC(CN2CC(CCN=C(N)N)(CC3CCNC(N)C3)CC2=O)C(O)C(OC2CCCC2)C1)OC(C)=O.
What is the InChIKey of [1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate?
The InChIKey is IUKGYIDSIGJMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68N6O6/c1-3-4-5-8-29(45)20-31(48-25(2)44)12-11-26-17-28(35(47)32(18-26)49-30-9-6-7-10-30)23-43-24-37(22-34(43)46,14-16-42-36(39)40)21-27-13-15-41-33(38)19-27/h26-33,35,41,45,47H,3-24,38H2,1-2H3,(H4,39,40,42).
What are the key properties of [1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate?
[1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate has a molecular weight of 692.99 g/mol, XLogP of 3.30, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[4-[(2-aminopiperidin-4-yl)methyl]-4-[2-(diaminomethylideneamino)ethyl]-2-oxopyrrolidin-1-yl]methyl]-5-cyclopentyloxy-4-hydroxycyclohexyl]-5-hydroxydecan-3-yl] acetate is sourced from PubChem (CID 163149881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).