3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate

C29H26F17N5O4 — CID 71620492

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate
SMILESC#CCN(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c1cccc(NC(=O)CCCCCCN=[N+]=[N-])c1
InChIInChI=1S/C29H26F17N5O4/c1-2-13-51(21(54)17-8-7-9-18(15-17)49-19(52)10-5-3-4-6-12-48-50-47)16-20(53)55-14-11-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h1,7-9,15H,3-6,10-14,16H2,(H,49,52)
InChIKeyUFXSDSPWZUUSEO-UHFFFAOYSA-N
MW831.52 g/mol
LogP8.90
Rot. Bonds21

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate (PubChem CID 71620492) has the molecular formula C29H26F17N5O4 and a molecular weight of 831.52 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate
PubChem CID71620492
Molecular FormulaC29H26F17N5O4
Molecular Weight831.52 g/mol
Exact Mass831.17
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate
SMILESC#CCN(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c1cccc(NC(=O)CCCCCCN=[N+]=[N-])c1
InChIInChI=1S/C29H26F17N5O4/c1-2-13-51(21(54)17-8-7-9-18(15-17)49-19(52)10-5-3-4-6-12-48-50-47)16-20(53)55-14-11-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h1,7-9,15H,3-6,10-14,16H2,(H,49,52)
InChIKeyUFXSDSPWZUUSEO-UHFFFAOYSA-N
XLogP8.90
TPSA124.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.52
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate
CID 71620481
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
CID 177438457
N,N'-bis[3-(diethylcarbamoyl)phenyl]decanediamide
CID 17194651
4-azido-N-(3-methylphenyl)butanamide
CID 61373304
3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid
CID 19996407
9-azido-N-(4-phenoxyphenyl)nonanamide
CID 44817916
6-azido-N-(4-phenoxyphenyl)hexanamide
CID 42612296
7-azido-N-(4-phenoxyphenyl)heptanamide
CID 44817914
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate
CID 60513877
10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide
CID 86300974
N,N'-bis[3-(dimethylcarbamoyl)phenyl]butanediamide
CID 17232267

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate (CID 71620492) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate is C#CCN(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c1cccc(NC(=O)CCCCCCN=[N+]=[N-])c1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate?
The InChIKey is UFXSDSPWZUUSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F17N5O4/c1-2-13-51(21(54)17-8-7-9-18(15-17)49-19(52)10-5-3-4-6-12-48-50-47)16-20(53)55-14-11-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h1,7-9,15H,3-6,10-14,16H2,(H,49,52).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate has a molecular weight of 831.52 g/mol, XLogP of 8.90, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate is sourced from PubChem (CID 71620492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).