N-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide

C29H60N6O2 — CID 166695083

IUPACN-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide
SMILESC=C(CCC(C)N(C)CC(=O)NCCCCCCNC(C)C)NCCCCCNC(=O)CN(C)C(C)C
InChIInChI=1S/C29H60N6O2/c1-24(2)30-18-12-9-10-13-20-33-29(37)23-35(8)27(6)17-16-26(5)31-19-14-11-15-21-32-28(36)22-34(7)25(3)4/h24-25,27,30-31H,5,9-23H2,1-4,6-8H3,(H,32,36)(H,33,37)
InChIKeySXJUUPCMDUWAGB-UHFFFAOYSA-N
MW524.84 g/mol
LogP3.49
Rot. Bonds24

About N-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide

N-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide (PubChem CID 166695083) has the molecular formula C29H60N6O2 and a molecular weight of 524.84 g/mol. Its IUPAC name is N-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide.

Molecular Properties

Compound NameN-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide
PubChem CID166695083
Molecular FormulaC29H60N6O2
Molecular Weight524.84 g/mol
Exact Mass524.48
IUPAC NameN-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide
SMILESC=C(CCC(C)N(C)CC(=O)NCCCCCCNC(C)C)NCCCCCNC(=O)CN(C)C(C)C
InChIInChI=1S/C29H60N6O2/c1-24(2)30-18-12-9-10-13-20-33-29(37)23-35(8)27(6)17-16-26(5)31-19-14-11-15-21-32-28(36)22-34(7)25(3)4/h24-25,27,30-31H,5,9-23H2,1-4,6-8H3,(H,32,36)(H,33,37)
InChIKeySXJUUPCMDUWAGB-UHFFFAOYSA-N
XLogP3.49
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.84
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide?
The IUPAC name of N-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide (CID 166695083) is N-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide.
What is the SMILES notation for N-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide?
The canonical SMILES for N-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide is C=C(CCC(C)N(C)CC(=O)NCCCCCCNC(C)C)NCCCCCNC(=O)CN(C)C(C)C.
What is the InChIKey of N-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide?
The InChIKey is SXJUUPCMDUWAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N6O2/c1-24(2)30-18-12-9-10-13-20-33-29(37)23-35(8)27(6)17-16-26(5)31-19-14-11-15-21-32-28(36)22-34(7)25(3)4/h24-25,27,30-31H,5,9-23H2,1-4,6-8H3,(H,32,36)(H,33,37).
What are the key properties of N-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide?
N-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide has a molecular weight of 524.84 g/mol, XLogP of 3.49, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[methyl-[2-oxo-2-[6-(propan-2-ylamino)hexylamino]ethyl]amino]hex-1-en-2-ylamino]pentyl]-2-[methyl(propan-2-yl)amino]acetamide is sourced from PubChem (CID 166695083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).