(2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

C26H48FN7O2 — CID 138645758

IUPAC(2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESCCC[C@]1(C)CCC(F)CNC([C@H](C(=O)NC2CNCCC2N2CC(=O)N3CCCC3C2)C(N)N)C1
InChIInChI=1S/C26H48FN7O2/c1-3-8-26(2)9-6-17(27)13-31-19(12-26)23(24(28)29)25(36)32-20-14-30-10-7-21(20)33-15-18-5-4-11-34(18)22(35)16-33/h17-21,23-24,30-31H,3-16,28-29H2,1-2H3,(H,32,36)/t17?,18?,19?,20?,21?,23-,26+/m0/s1
InChIKeyMULHKFHQPLXETK-FQRNHZMVSA-N
MW509.72 g/mol
LogP0.29
Rot. Bonds7

About (2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

(2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (PubChem CID 138645758) has the molecular formula C26H48FN7O2 and a molecular weight of 509.72 g/mol. Its IUPAC name is (2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
PubChem CID138645758
Molecular FormulaC26H48FN7O2
Molecular Weight509.72 g/mol
Exact Mass509.39
IUPAC Name(2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESCCC[C@]1(C)CCC(F)CNC([C@H](C(=O)NC2CNCCC2N2CC(=O)N3CCCC3C2)C(N)N)C1
InChIInChI=1S/C26H48FN7O2/c1-3-8-26(2)9-6-17(27)13-31-19(12-26)23(24(28)29)25(36)32-20-14-30-10-7-21(20)33-15-18-5-4-11-34(18)22(35)16-33/h17-21,23-24,30-31H,3-16,28-29H2,1-2H3,(H,32,36)/t17?,18?,19?,20?,21?,23-,26+/m0/s1
InChIKeyMULHKFHQPLXETK-FQRNHZMVSA-N
XLogP0.29
TPSA128.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.72
LogP ≤ 50.29
H-Bond Donors ≤ 55
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 (2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The IUPAC name of (2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (CID 138645758) is (2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for (2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The canonical SMILES for (2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is CCC[C@]1(C)CCC(F)CNC([C@H](C(=O)NC2CNCCC2N2CC(=O)N3CCCC3C2)C(N)N)C1.
What is the InChIKey of (2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The InChIKey is MULHKFHQPLXETK-FQRNHZMVSA-N. The full InChI is InChI=1S/C26H48FN7O2/c1-3-8-26(2)9-6-17(27)13-31-19(12-26)23(24(28)29)25(36)32-20-14-30-10-7-21(20)33-15-18-5-4-11-34(18)22(35)16-33/h17-21,23-24,30-31H,3-16,28-29H2,1-2H3,(H,32,36)/t17?,18?,19?,20?,21?,23-,26+/m0/s1.
What are the key properties of (2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
(2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide has a molecular weight of 509.72 g/mol, XLogP of 0.29, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-diamino-2-[(4R)-7-fluoro-4-methyl-4-propylazocan-2-yl]-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 138645758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).