3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide

C33H58F2N8O2 — CID 123770411

IUPAC3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide
SMILESCCCCCC1CCCC(F)C/N=C(/C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CC(N4CCC4)C3)CC2)C(N)N)C1
InChIInChI=1S/C33H58F2N8O2/c1-2-3-4-7-22-8-5-9-24(34)17-39-27(16-22)29(31(36)37)32(44)40-28-19-38-18-26(35)30(28)42-14-10-23(11-15-42)33(45)43-20-25(21-43)41-12-6-13-41/h22-26,28-31,38H,2-21,36-37H2,1H3,(H,40,44)/b39-27+
InChIKeyJKWCBZPRFVLTMD-XOKHWMEBSA-N
MW636.88 g/mol
LogP1.82
Rot. Bonds11

About 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide

3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide (PubChem CID 123770411) has the molecular formula C33H58F2N8O2 and a molecular weight of 636.88 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide
PubChem CID123770411
Molecular FormulaC33H58F2N8O2
Molecular Weight636.88 g/mol
Exact Mass636.47
IUPAC Name3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide
SMILESCCCCCC1CCCC(F)C/N=C(/C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CC(N4CCC4)C3)CC2)C(N)N)C1
InChIInChI=1S/C33H58F2N8O2/c1-2-3-4-7-22-8-5-9-24(34)17-39-27(16-22)29(31(36)37)32(44)40-28-19-38-18-26(35)30(28)42-14-10-23(11-15-42)33(45)43-20-25(21-43)41-12-6-13-41/h22-26,28-31,38H,2-21,36-37H2,1H3,(H,40,44)/b39-27+
InChIKeyJKWCBZPRFVLTMD-XOKHWMEBSA-N
XLogP1.82
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.88
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide (CID 123770411) is 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide is CCCCCC1CCCC(F)C/N=C(/C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CC(N4CCC4)C3)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide?
The InChIKey is JKWCBZPRFVLTMD-XOKHWMEBSA-N. The full InChI is InChI=1S/C33H58F2N8O2/c1-2-3-4-7-22-8-5-9-24(34)17-39-27(16-22)29(31(36)37)32(44)40-28-19-38-18-26(35)30(28)42-14-10-23(11-15-42)33(45)43-20-25(21-43)41-12-6-13-41/h22-26,28-31,38H,2-21,36-37H2,1H3,(H,40,44)/b39-27+.
What are the key properties of 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide?
3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide has a molecular weight of 636.88 g/mol, XLogP of 1.82, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide is sourced from PubChem (CID 123770411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).