3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide

C31H58FN7O2 — CID 134321829

IUPAC3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide
SMILESCCCCC1CNCC(NC(=O)C(C(N)N)C2C[C@](C)(CC)CCC(F)/C=N\2)C1N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C31H58FN7O2/c1-4-6-7-22-19-35-21-26(28(22)39-14-12-38(13-15-39)24-9-16-41-17-10-24)37-30(40)27(29(33)34)25-18-31(3,5-2)11-8-23(32)20-36-25/h20,22-29,35H,4-19,21,33-34H2,1-3H3,(H,37,40)/b36-20-/t22?,23?,25?,26?,27?,28?,31-/m1/s1
InChIKeyPKOMTKFLXIDTLH-YQBZXTBKSA-N
MW579.85 g/mol
LogP2.28
Rot. Bonds10

About 3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide

3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide (PubChem CID 134321829) has the molecular formula C31H58FN7O2 and a molecular weight of 579.85 g/mol. Its IUPAC name is 3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide
PubChem CID134321829
Molecular FormulaC31H58FN7O2
Molecular Weight579.85 g/mol
Exact Mass579.46
IUPAC Name3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide
SMILESCCCCC1CNCC(NC(=O)C(C(N)N)C2C[C@](C)(CC)CCC(F)/C=N\2)C1N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C31H58FN7O2/c1-4-6-7-22-19-35-21-26(28(22)39-14-12-38(13-15-39)24-9-16-41-17-10-24)37-30(40)27(29(33)34)25-18-31(3,5-2)11-8-23(32)20-36-25/h20,22-29,35H,4-19,21,33-34H2,1-3H3,(H,37,40)/b36-20-/t22?,23?,25?,26?,27?,28?,31-/m1/s1
InChIKeyPKOMTKFLXIDTLH-YQBZXTBKSA-N
XLogP2.28
TPSA121.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.85
LogP ≤ 52.28
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-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide?
The IUPAC name of 3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide (CID 134321829) is 3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide.
What is the SMILES notation for 3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide?
The canonical SMILES for 3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide is CCCCC1CNCC(NC(=O)C(C(N)N)C2C[C@](C)(CC)CCC(F)/C=N\2)C1N1CCN(C2CCOCC2)CC1.
What is the InChIKey of 3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide?
The InChIKey is PKOMTKFLXIDTLH-YQBZXTBKSA-N. The full InChI is InChI=1S/C31H58FN7O2/c1-4-6-7-22-19-35-21-26(28(22)39-14-12-38(13-15-39)24-9-16-41-17-10-24)37-30(40)27(29(33)34)25-18-31(3,5-2)11-8-23(32)20-36-25/h20,22-29,35H,4-19,21,33-34H2,1-3H3,(H,37,40)/b36-20-/t22?,23?,25?,26?,27?,28?,31-/m1/s1.
What are the key properties of 3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide?
3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide has a molecular weight of 579.85 g/mol, XLogP of 2.28, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[5-butyl-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-3-yl]-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]propanamide is sourced from PubChem (CID 134321829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).