3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide

C46H76N4O10 — CID 171351440

IUPAC3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(CCC(=O)NCCCN3CCN(CCCNC(=O)CCC4O[C@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)CC3)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C46H76N4O10/c1-29-9-11-35-31(3)37(53-41-45(35)33(29)17-19-43(5,55-41)57-59-45)13-15-39(51)47-21-7-23-49-25-27-50(28-26-49)24-8-22-48-40(52)16-14-38-32(4)36-12-10-30(2)34-18-20-44(6)56-42(54-38)46(34,36)60-58-44/h29-38,41-42H,7-28H2,1-6H3,(H,47,51)(H,48,52)/t29-,30-,31-,32-,33+,34+,35+,36+,37?,38?,41+,42+,43+,44+,45-,46-/m1/s1
InChIKeyJVHGAAKZMCRLRS-OAZVRWERSA-N
MW845.13 g/mol
LogP5.68
Rot. Bonds14

About 3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide

3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide (PubChem CID 171351440) has the molecular formula C46H76N4O10 and a molecular weight of 845.13 g/mol. Its IUPAC name is 3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide.

Molecular Properties

Compound Name3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide
PubChem CID171351440
Molecular FormulaC46H76N4O10
Molecular Weight845.13 g/mol
Exact Mass844.56
IUPAC Name3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(CCC(=O)NCCCN3CCN(CCCNC(=O)CCC4O[C@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)CC3)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C46H76N4O10/c1-29-9-11-35-31(3)37(53-41-45(35)33(29)17-19-43(5,55-41)57-59-45)13-15-39(51)47-21-7-23-49-25-27-50(28-26-49)24-8-22-48-40(52)16-14-38-32(4)36-12-10-30(2)34-18-20-44(6)56-42(54-38)46(34,36)60-58-44/h29-38,41-42H,7-28H2,1-6H3,(H,47,51)(H,48,52)/t29-,30-,31-,32-,33+,34+,35+,36+,37?,38?,41+,42+,43+,44+,45-,46-/m1/s1
InChIKeyJVHGAAKZMCRLRS-OAZVRWERSA-N
XLogP5.68
TPSA138.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.13
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide?
The IUPAC name of 3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide (CID 171351440) is 3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide.
What is the SMILES notation for 3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide?
The canonical SMILES for 3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide is C[C@@H]1CC[C@H]2[C@@H](C)C(CCC(=O)NCCCN3CCN(CCCNC(=O)CCC4O[C@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)CC3)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of 3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide?
The InChIKey is JVHGAAKZMCRLRS-OAZVRWERSA-N. The full InChI is InChI=1S/C46H76N4O10/c1-29-9-11-35-31(3)37(53-41-45(35)33(29)17-19-43(5,55-41)57-59-45)13-15-39(51)47-21-7-23-49-25-27-50(28-26-49)24-8-22-48-40(52)16-14-38-32(4)36-12-10-30(2)34-18-20-44(6)56-42(54-38)46(34,36)60-58-44/h29-38,41-42H,7-28H2,1-6H3,(H,47,51)(H,48,52)/t29-,30-,31-,32-,33+,34+,35+,36+,37?,38?,41+,42+,43+,44+,45-,46-/m1/s1.
What are the key properties of 3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide?
3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide has a molecular weight of 845.13 g/mol, XLogP of 5.68, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-N-[3-[4-[3-[3-[(1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]piperazin-1-yl]propyl]propanamide is sourced from PubChem (CID 171351440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).