3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide

C25H44N6O3 — CID 155150957

IUPAC3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide
SMILESCC(C)C1/N=C(/C(C(=O)NC2CNCCC2OC2COC2)C(N)N)CC(C)(C)CCC1CC#N
InChIInChI=1S/C25H44N6O3/c1-15(2)22-16(6-9-26)5-8-25(3,4)11-18(30-22)21(23(27)28)24(32)31-19-12-29-10-7-20(19)34-17-13-33-14-17/h15-17,19-23,29H,5-8,10-14,27-28H2,1-4H3,(H,31,32)/b30-18+
InChIKeyCSKMGVCWEPPLSG-UXHLAJHPSA-N
MW476.67 g/mol
LogP1.31
Rot. Bonds8

About 3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide

3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide (PubChem CID 155150957) has the molecular formula C25H44N6O3 and a molecular weight of 476.67 g/mol. Its IUPAC name is 3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide
PubChem CID155150957
Molecular FormulaC25H44N6O3
Molecular Weight476.67 g/mol
Exact Mass476.35
IUPAC Name3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide
SMILESCC(C)C1/N=C(/C(C(=O)NC2CNCCC2OC2COC2)C(N)N)CC(C)(C)CCC1CC#N
InChIInChI=1S/C25H44N6O3/c1-15(2)22-16(6-9-26)5-8-25(3,4)11-18(30-22)21(23(27)28)24(32)31-19-12-29-10-7-20(19)34-17-13-33-14-17/h15-17,19-23,29H,5-8,10-14,27-28H2,1-4H3,(H,31,32)/b30-18+
InChIKeyCSKMGVCWEPPLSG-UXHLAJHPSA-N
XLogP1.31
TPSA147.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide (CID 155150957) is 3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide is CC(C)C1/N=C(/C(C(=O)NC2CNCCC2OC2COC2)C(N)N)CC(C)(C)CCC1CC#N.
What is the InChIKey of 3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide?
The InChIKey is CSKMGVCWEPPLSG-UXHLAJHPSA-N. The full InChI is InChI=1S/C25H44N6O3/c1-15(2)22-16(6-9-26)5-8-25(3,4)11-18(30-22)21(23(27)28)24(32)31-19-12-29-10-7-20(19)34-17-13-33-14-17/h15-17,19-23,29H,5-8,10-14,27-28H2,1-4H3,(H,31,32)/b30-18+.
What are the key properties of 3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide?
3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide has a molecular weight of 476.67 g/mol, XLogP of 1.31, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[3-(cyanomethyl)-6,6-dimethyl-2-propan-2-yl-3,4,5,7-tetrahydro-2H-azocin-8-yl]-N-[4-(oxetan-3-yloxy)piperidin-3-yl]propanamide is sourced from PubChem (CID 155150957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).