2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide

C54H96N6O6 — CID 56843866

IUPAC2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide
SMILESCC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(CC(=O)NCCCCCCNC(=O)CN1C(=O)C3(CC(C)(C)NC(C)(C)C3)OC13CCCCCCCCCCC3)C2=O
InChIInChI=1S/C54H96N6O6/c1-47(2)39-51(40-48(3,4)57-47)45(63)59(53(65-51)31-25-19-15-11-9-12-16-20-26-32-53)37-43(61)55-35-29-23-24-30-36-56-44(62)38-60-46(64)52(41-49(5,6)58-50(7,8)42-52)66-54(60)33-27-21-17-13-10-14-18-22-28-34-54/h57-58H,9-42H2,1-8H3,(H,55,61)(H,56,62)
InChIKeyKDCPZBGHCSUJMU-UHFFFAOYSA-N
MW925.40 g/mol
LogP9.86
Rot. Bonds11

About 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide

2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide (PubChem CID 56843866) has the molecular formula C54H96N6O6 and a molecular weight of 925.40 g/mol. Its IUPAC name is 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide.

Molecular Properties

Compound Name2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide
PubChem CID56843866
Molecular FormulaC54H96N6O6
Molecular Weight925.40 g/mol
Exact Mass924.74
IUPAC Name2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide
SMILESCC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(CC(=O)NCCCCCCNC(=O)CN1C(=O)C3(CC(C)(C)NC(C)(C)C3)OC13CCCCCCCCCCC3)C2=O
InChIInChI=1S/C54H96N6O6/c1-47(2)39-51(40-48(3,4)57-47)45(63)59(53(65-51)31-25-19-15-11-9-12-16-20-26-32-53)37-43(61)55-35-29-23-24-30-36-56-44(62)38-60-46(64)52(41-49(5,6)58-50(7,8)42-52)66-54(60)33-27-21-17-13-10-14-18-22-28-34-54/h57-58H,9-42H2,1-8H3,(H,55,61)(H,56,62)
InChIKeyKDCPZBGHCSUJMU-UHFFFAOYSA-N
XLogP9.86
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.40
LogP ≤ 59.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide?
The IUPAC name of 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide (CID 56843866) is 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide.
What is the SMILES notation for 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide?
The canonical SMILES for 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide is CC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(CC(=O)NCCCCCCNC(=O)CN1C(=O)C3(CC(C)(C)NC(C)(C)C3)OC13CCCCCCCCCCC3)C2=O.
What is the InChIKey of 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide?
The InChIKey is KDCPZBGHCSUJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H96N6O6/c1-47(2)39-51(40-48(3,4)57-47)45(63)59(53(65-51)31-25-19-15-11-9-12-16-20-26-32-53)37-43(61)55-35-29-23-24-30-36-56-44(62)38-60-46(64)52(41-49(5,6)58-50(7,8)42-52)66-54(60)33-27-21-17-13-10-14-18-22-28-34-54/h57-58H,9-42H2,1-8H3,(H,55,61)(H,56,62).
What are the key properties of 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide?
2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide has a molecular weight of 925.40 g/mol, XLogP of 9.86, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)-N-[6-[[2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetyl]amino]hexyl]acetamide is sourced from PubChem (CID 56843866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).