6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid

C29H35N3O5 — CID 164610125

IUPAC6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)[C@H](c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1
InChIInChI=1S/C29H35N3O5/c33-25-20-37-29(24-11-3-1-4-12-24)31-32(25)19-21-14-16-23(17-15-21)27(22-9-6-7-10-22)28(36)30-18-8-2-5-13-26(34)35/h1,3-4,11-12,14-17,22,27H,2,5-10,13,18-20H2,(H,30,36)(H,34,35)/t27-/m0/s1
InChIKeyPLSWVKIURPZEOK-MHZLTWQESA-N
MW505.62 g/mol
LogP4.44
Rot. Bonds12

About 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid

6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid (PubChem CID 164610125) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid
PubChem CID164610125
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)[C@H](c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1
InChIInChI=1S/C29H35N3O5/c33-25-20-37-29(24-11-3-1-4-12-24)31-32(25)19-21-14-16-23(17-15-21)27(22-9-6-7-10-22)28(36)30-18-8-2-5-13-26(34)35/h1,3-4,11-12,14-17,22,27H,2,5-10,13,18-20H2,(H,30,36)(H,34,35)/t27-/m0/s1
InChIKeyPLSWVKIURPZEOK-MHZLTWQESA-N
XLogP4.44
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid (CID 164610125) is 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)[C@H](c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1.
What is the InChIKey of 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid?
The InChIKey is PLSWVKIURPZEOK-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35N3O5/c33-25-20-37-29(24-11-3-1-4-12-24)31-32(25)19-21-14-16-23(17-15-21)27(22-9-6-7-10-22)28(36)30-18-8-2-5-13-26(34)35/h1,3-4,11-12,14-17,22,27H,2,5-10,13,18-20H2,(H,30,36)(H,34,35)/t27-/m0/s1.
What are the key properties of 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid?
6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid has a molecular weight of 505.62 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 164610125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).