3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide

C66H133N9O5 — CID 91045075

IUPAC3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide
SMILESCC(C)(C)CC(C)(C)CNC(=O)CCN(CCNCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C
InChIInChI=1S/C66H133N9O5/c1-57(2,3)42-62(16,17)47-68-52(76)26-33-73(34-27-53(77)69-48-63(18,19)43-58(4,5)6)38-31-67-32-39-75(37-30-56(80)72-51-66(24,25)46-61(13,14)15)41-40-74(35-28-54(78)70-49-64(20,21)44-59(7,8)9)36-29-55(79)71-50-65(22,23)45-60(10,11)12/h67H,26-51H2,1-25H3,(H,68,76)(H,69,77)(H,70,78)(H,71,79)(H,72,80)
InChIKeyBLXBPLUGICGGLM-UHFFFAOYSA-N
MW1132.85 g/mol
LogP11.33
Rot. Bonds39

About 3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide

3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide (PubChem CID 91045075) has the molecular formula C66H133N9O5 and a molecular weight of 1132.85 g/mol. Its IUPAC name is 3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide.

Molecular Properties

Compound Name3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide
PubChem CID91045075
Molecular FormulaC66H133N9O5
Molecular Weight1132.85 g/mol
Exact Mass1132.04
IUPAC Name3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide
SMILESCC(C)(C)CC(C)(C)CNC(=O)CCN(CCNCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C
InChIInChI=1S/C66H133N9O5/c1-57(2,3)42-62(16,17)47-68-52(76)26-33-73(34-27-53(77)69-48-63(18,19)43-58(4,5)6)38-31-67-32-39-75(37-30-56(80)72-51-66(24,25)46-61(13,14)15)41-40-74(35-28-54(78)70-49-64(20,21)44-59(7,8)9)36-29-55(79)71-50-65(22,23)45-60(10,11)12/h67H,26-51H2,1-25H3,(H,68,76)(H,69,77)(H,70,78)(H,71,79)(H,72,80)
InChIKeyBLXBPLUGICGGLM-UHFFFAOYSA-N
XLogP11.33
TPSA167.25 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.85
LogP ≤ 511.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
The IUPAC name of 3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide (CID 91045075) is 3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide.
What is the SMILES notation for 3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
The canonical SMILES for 3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide is CC(C)(C)CC(C)(C)CNC(=O)CCN(CCNCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C.
What is the InChIKey of 3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
The InChIKey is BLXBPLUGICGGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H133N9O5/c1-57(2,3)42-62(16,17)47-68-52(76)26-33-73(34-27-53(77)69-48-63(18,19)43-58(4,5)6)38-31-67-32-39-75(37-30-56(80)72-51-66(24,25)46-61(13,14)15)41-40-74(35-28-54(78)70-49-64(20,21)44-59(7,8)9)36-29-55(79)71-50-65(22,23)45-60(10,11)12/h67H,26-51H2,1-25H3,(H,68,76)(H,69,77)(H,70,78)(H,71,79)(H,72,80).
What are the key properties of 3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide has a molecular weight of 1132.85 g/mol, XLogP of 11.33, 39 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]ethyl-[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]-N-(2,2,4,4-tetramethylpentyl)propanamide is sourced from PubChem (CID 91045075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).