3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide

C30H54F2N8O2 — CID 138644981

IUPAC3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide
SMILESCCCCC1(CC)CCC(F)/C=N\C(C(C(=O)NC2CNCC(F)C2N2CCN(CC(=O)N3CCC3)CC2)C(N)N)C1
InChIInChI=1S/C30H54F2N8O2/c1-3-5-8-30(4-2)9-7-21(31)17-36-23(16-30)26(28(33)34)29(42)37-24-19-35-18-22(32)27(24)40-14-12-38(13-15-40)20-25(41)39-10-6-11-39/h17,21-24,26-28,35H,3-16,18-20,33-34H2,1-2H3,(H,37,42)/b36-17-
InChIKeyGSBVPMZGPSPOTR-RODHXAHZSA-N
MW596.81 g/mol
LogP1.04
Rot. Bonds11

About 3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide

3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide (PubChem CID 138644981) has the molecular formula C30H54F2N8O2 and a molecular weight of 596.81 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide
PubChem CID138644981
Molecular FormulaC30H54F2N8O2
Molecular Weight596.81 g/mol
Exact Mass596.43
IUPAC Name3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide
SMILESCCCCC1(CC)CCC(F)/C=N\C(C(C(=O)NC2CNCC(F)C2N2CCN(CC(=O)N3CCC3)CC2)C(N)N)C1
InChIInChI=1S/C30H54F2N8O2/c1-3-5-8-30(4-2)9-7-21(31)17-36-23(16-30)26(28(33)34)29(42)37-24-19-35-18-22(32)27(24)40-14-12-38(13-15-40)20-25(41)39-10-6-11-39/h17,21-24,26-28,35H,3-16,18-20,33-34H2,1-2H3,(H,37,42)/b36-17-
InChIKeyGSBVPMZGPSPOTR-RODHXAHZSA-N
XLogP1.04
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.81
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide (CID 138644981) is 3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide is CCCCC1(CC)CCC(F)/C=N\C(C(C(=O)NC2CNCC(F)C2N2CCN(CC(=O)N3CCC3)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide?
The InChIKey is GSBVPMZGPSPOTR-RODHXAHZSA-N. The full InChI is InChI=1S/C30H54F2N8O2/c1-3-5-8-30(4-2)9-7-21(31)17-36-23(16-30)26(28(33)34)29(42)37-24-19-35-18-22(32)27(24)40-14-12-38(13-15-40)20-25(41)39-10-6-11-39/h17,21-24,26-28,35H,3-16,18-20,33-34H2,1-2H3,(H,37,42)/b36-17-.
What are the key properties of 3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide?
3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide has a molecular weight of 596.81 g/mol, XLogP of 1.04, 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-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide is sourced from PubChem (CID 138644981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).