CID 153336637

C26H42BN4O6 — CID 153336637

IUPAC—
SMILESCC(C)[B]C#CCOCCNC(=O)COCCOC(N)COc1cccc(C(=O)NCCNC(C)C)c1
InChIInChI=1S/C26H42BN4O6/c1-20(2)27-9-6-13-34-14-12-30-25(32)19-35-15-16-36-24(28)18-37-23-8-5-7-22(17-23)26(33)31-11-10-29-21(3)4/h5,7-8,17,20-21,24,29H,10-16,18-19,28H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyMMUIVHIUWHFLNH-UHFFFAOYSA-N
MW517.46 g/mol
LogP0.74
Rot. Bonds19

About CID 153336637

CID 153336637 (PubChem CID 153336637) has the molecular formula C26H42BN4O6 and a molecular weight of 517.46 g/mol.

Molecular Properties

Compound NameCID 153336637
PubChem CID153336637
Molecular FormulaC26H42BN4O6
Molecular Weight517.46 g/mol
Exact Mass517.32
IUPAC Name—
SMILESCC(C)[B]C#CCOCCNC(=O)COCCOC(N)COc1cccc(C(=O)NCCNC(C)C)c1
InChIInChI=1S/C26H42BN4O6/c1-20(2)27-9-6-13-34-14-12-30-25(32)19-35-15-16-36-24(28)18-37-23-8-5-7-22(17-23)26(33)31-11-10-29-21(3)4/h5,7-8,17,20-21,24,29H,10-16,18-19,28H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyMMUIVHIUWHFLNH-UHFFFAOYSA-N
XLogP0.74
TPSA133.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 146260560
3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 156841690
3-[2-amino-2-[2-(2-oxopropoxy)ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 153336638
3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 159308381
3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide
CID 153336620
N-(2-aminoethyl)-3-[2-amino-2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide
CID 167024259
3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-methylbenzamide
CID 146528382
3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 146499242
1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate
CID 166770573
N-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]propoxy]benzamide;thiocyanic acid
CID 154642859
N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide
CID 155699447
3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 155048686

Frequently Asked Questions

What is the IUPAC name of CID 153336637?
The IUPAC name of CID 153336637 (CID 153336637) is not available.
What is the SMILES notation for CID 153336637?
The canonical SMILES for CID 153336637 is CC(C)[B]C#CCOCCNC(=O)COCCOC(N)COc1cccc(C(=O)NCCNC(C)C)c1.
What is the InChIKey of CID 153336637?
The InChIKey is MMUIVHIUWHFLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42BN4O6/c1-20(2)27-9-6-13-34-14-12-30-25(32)19-35-15-16-36-24(28)18-37-23-8-5-7-22(17-23)26(33)31-11-10-29-21(3)4/h5,7-8,17,20-21,24,29H,10-16,18-19,28H2,1-4H3,(H,30,32)(H,31,33).
What are the key properties of CID 153336637?
CID 153336637 has a molecular weight of 517.46 g/mol, XLogP of 0.74, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153336637 is sourced from PubChem (CID 153336637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).