1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide

C28H52FN7O2 — CID 138645675

IUPAC1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
SMILESCCCC[C@]1(C)CCC(F)/C=N\C(C(C(=O)NC2CNCCC2N2CCCC(C(=O)N(C)C)C2)C(N)N)C1
InChIInChI=1S/C28H52FN7O2/c1-5-6-11-28(2)12-9-20(29)16-33-21(15-28)24(25(30)31)26(37)34-22-17-32-13-10-23(22)36-14-7-8-19(18-36)27(38)35(3)4/h16,19-25,32H,5-15,17-18,30-31H2,1-4H3,(H,34,37)/b33-16-/t19?,20?,21?,22?,23?,24?,28-/m1/s1
InChIKeyAIPIZHQVRXYKQY-QCWMRHDFSA-N
MW537.77 g/mol
LogP1.65
Rot. Bonds9

About 1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide

1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide (PubChem CID 138645675) has the molecular formula C28H52FN7O2 and a molecular weight of 537.77 g/mol. Its IUPAC name is 1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
PubChem CID138645675
Molecular FormulaC28H52FN7O2
Molecular Weight537.77 g/mol
Exact Mass537.42
IUPAC Name1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
SMILESCCCC[C@]1(C)CCC(F)/C=N\C(C(C(=O)NC2CNCCC2N2CCCC(C(=O)N(C)C)C2)C(N)N)C1
InChIInChI=1S/C28H52FN7O2/c1-5-6-11-28(2)12-9-20(29)16-33-21(15-28)24(25(30)31)26(37)34-22-17-32-13-10-23(22)36-14-7-8-19(18-36)27(38)35(3)4/h16,19-25,32H,5-15,17-18,30-31H2,1-4H3,(H,34,37)/b33-16-/t19?,20?,21?,22?,23?,24?,28-/m1/s1
InChIKeyAIPIZHQVRXYKQY-QCWMRHDFSA-N
XLogP1.65
TPSA129.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.77
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide?
The IUPAC name of 1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide (CID 138645675) is 1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide is CCCC[C@]1(C)CCC(F)/C=N\C(C(C(=O)NC2CNCCC2N2CCCC(C(=O)N(C)C)C2)C(N)N)C1.
What is the InChIKey of 1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide?
The InChIKey is AIPIZHQVRXYKQY-QCWMRHDFSA-N. The full InChI is InChI=1S/C28H52FN7O2/c1-5-6-11-28(2)12-9-20(29)16-33-21(15-28)24(25(30)31)26(37)34-22-17-32-13-10-23(22)36-14-7-8-19(18-36)27(38)35(3)4/h16,19-25,32H,5-15,17-18,30-31H2,1-4H3,(H,34,37)/b33-16-/t19?,20?,21?,22?,23?,24?,28-/m1/s1.
What are the key properties of 1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide?
1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide has a molecular weight of 537.77 g/mol, XLogP of 1.65, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide is sourced from PubChem (CID 138645675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).